Cas no 50304-43-3 (3-Pentynethioic acid,S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl]ester, (R)- (9CI))
![3-Pentynethioic acid,S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl]ester, (R)- (9CI) structure](https://ossimg.kuujia.com/scimg/50500/50304-43-3x500.png)
50304-43-3 structure
Product Name:3-Pentynethioic acid,S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl]ester, (R)- (9CI)
CAS No:50304-43-3
MF:C16H26N2O5S
MW:358.453043460846
CID:372759
PubChem ID:6452187
Update Time:2025-04-19
3-Pentynethioic acid,S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl]ester, (R)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3-Pentynethioic acid,S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl]ester, (R)- (9CI)
- 3-pentynoylpantetheine
- 2,4-Dihydroxy-N-[3-hydroxy-3-({2-[(pent-3-ynoyl)sulfanyl]ethyl}imino)propyl]-3,3-dimethylbutanimidic acid
- 50304-43-3
- S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] pent-3-ynethioate
- 3-Pentynethioic acid, S-(2-((3-((2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino)-1-oxopropyl)amino)ethyl) ester, (R)-
- DTXSID50964582
-
- Inchi： 1S/C16H26N2O5S/c1-4-5-6-13(21)24-10-9-17-12(20)7-8-18-15(23)14(22)16(2,3)11-19/h14,19,22H,6-11H2,1-3H3,(H,17,20)(H,18,23)/t14-/m0/s1
- InChI Key： PDDLZJQBTTUWOI-AWEZNQCLSA-N
- SMILES： S(C(CC#CC)=O)CCNC(CCNC([C@@H](C(C)(C)CO)O)=O)=O
Computed Properties
- Exact Mass: 358.15638
- Monoisotopic Mass: 358.156243
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 24
- Rotatable Bond Count: 11
- Complexity: 507
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 4
- XLogP3: -0.2
- Topological Polar Surface Area: 141
Experimental Properties
- Density: 1.217
- Boiling Point: 689.9°C at 760 mmHg
- Flash Point: 371.1°C
- Refractive Index: 1.54
- PSA: 115.73
3-Pentynethioic acid,S-[2-[[3-[(2,4-dihydroxy-3,3-dimethyl-1-oxobutyl)amino]-1-oxopropyl]amino]ethyl]ester, (R)- (9CI) Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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