Cas no 15621-60-0 (Coenzyme A, S-(2-methylpropanoate))

Coenzyme A, S-(2-methylpropanoate) structure
15621-60-0 structure
Product Name:Coenzyme A, S-(2-methylpropanoate)
CAS No:15621-60-0
MF:C25H42N7O17P3S
MW:837.623967647552
CID:188235
PubChem ID:3036931
Update Time:2025-04-19

Coenzyme A, S-(2-methylpropanoate) Chemical and Physical Properties

Names and Identifiers

    • Coenzyme A,S-(2-methylpropanoate)
    • [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[(3R)-3-hydroxy-2,2-dimethyl-3-[2-[2-(2-methylpropanoylsulfanyl)ethylcarbamoyl]ethylcarbamoyl]propoxy]phosphoryl]oxy-phosphoryl]oxym
    • Isobutyryl-CoA
    • isobutyryl-coenzyme A
    • S-{(9R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-
    • S-{1-[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-methylpropanethioate (non-preferred name)
    • Isobutyryl coenzyme A
    • Isobutyryl CoA
    • 2-Methylpropionyl-CoA
    • Coenzyme A, S-isobutyrate (6CI,7CI,8CI)
    • Coenzyme A, S-(2-methylpropanoate)
    • 2-Methylpropanoyl-Coenzyme A
    • Isobutyryl CoA
    • S-(2-methylpropanoate
    • Q27458896
    • DTXSID90935397
    • S-(2-methylpropanoic acid
    • S-(2-methylpropanoyl)-CoA
    • {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2-methylpropanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
    • Isobutyryl-Coenzyme A (sodium salt)
    • 2-Methylpropionyl-Coenzyme A
    • S-(2-methylpropanoate)Coenzyme A
    • C00630
    • Isobutyryl- Coenzyme A
    • S-(2-methylpropanoate)CoA
    • CHEBI:15479
    • 2-Methylpropanoyl-CoA
    • alpha-methylpropionyl-Coenzyme A
    • Isobutyryl coenzyme A lithium salt
    • Coenzyme A, isobutyryl-
    • 15621-60-0
    • 2-Methylpropionyl-CoA
    • S-(2-methylpropanoyl)-Coenzyme A
    • S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate
    • isobutanoyl-CoA
    • MCC8272
    • J-000958
    • Isobutyryl- CoA
    • 3'-phosphoadenosine 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-{[3-({2-[(2-methylpropanoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-4-oxobutyl] dihydrogen diphosphate}
    • IB-CO6
    • LMFA07050331
    • alpha-methylpropionyl-CoA
    • Isobutyryl coenzyme A
    • S-{(9R,13S,15R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} 2-methylpropanethioate (non-preferred name)
    • SCHEMBL59684
    • 2-methylpropionyl-CoA(4-)
    • 2-methylpropanoyl-CoA(4-)
    • S-(2-methylpropanoyl)-coenzyme A(4-)
    • isobutyryl-coenzyme A(4-)
    • isobutyryl-CoA tetraanion
    • Inchi： 1S/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19+,23-/m1/s1
    • InChI Key： AEWHYWSPVRZHCT-NDZSKPAWSA-N
    • SMILES： S(C(C(C)C)=O)CCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

Computed Properties

  • Exact Mass: 837.157
  • Monoisotopic Mass: 837.157
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 22
  • Heavy Atom Count: 53
  • Rotatable Bond Count: 21
  • Complexity: 1430
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: _4.6
  • Topological Polar Surface Area: 389A^2

Experimental Properties

  • Density: 1.83
  • Boiling Point: °Cat760mmHg
  • Flash Point: °C
  • Refractive Index: 1.7
  • PSA: 418.36000
  • LogP: 0.68370

Coenzyme A, S-(2-methylpropanoate) Production Method

Production Method 1

Reaction Conditions
1.1
Reference
Bacterial Acyl-CoA Mutase Specifically Catalyzes Coenzyme B12-dependent Isomerization of 2-Hydroxyisobutyryl-CoA and (S)-3-Hydroxybutyryl-CoA
By Yaneva, Nadya et al, Journal of Biological Chemistry, 2012, 287(19), 15502-15511

Production Method 2

Reaction Conditions
1.1S:H2O
Reference
Thioester hydrolysis and C-C bond formation by carboxymethylproline synthase from the crotonase superfamily
By Batchelar, Edward T. et al, Angewandte Chemie, 2008, 47(48), 9322-9325

Production Method 3

Reaction Conditions
1.1S:H2O, cooled, pH 8
1.2R:HCl, S:H2O, pH 5
Reference
Identification of 3-sulfinopropionyl coenzyme A (CoA) desulfinases within the acyl-CoA dehydrogenase superfamily
By Schuermann, Marc et al, Journal of Bacteriology, 2014, 882-893, 13 pp.

Production Method 4

Reaction Conditions
1.1R:Et3N, S:THF, S:CH2Cl2, 10 min, 23°C
1.2R:ClCO2Et, 1 h, 23°C
1.3R:NaHCO3, S:H2O, S:t-BuOH, 0.5 h, 23°C
1.4R:HCl, S:H2O, 23°C, pH 3-5
Reference
Point Mutations (Q19P and N23K) Increase the Operational Solubility of a 2α-O-Benzoyltransferase that Conveys Various Acyl Groups from CoA to a Taxane Acceptor
By Nawarathne, Irosha N. and Walker, Kevin D., Journal of Natural Products, 2010, 73(2), 151-159

Coenzyme A, S-(2-methylpropanoate) Raw materials

Coenzyme A, S-(2-methylpropanoate) Preparation Products

Coenzyme A, S-(2-methylpropanoate) Related Literature

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