Cas no 85875-53-2 (Sodium hydrogen (R-(R*,S*-(Z)))-7-((2-amino-2-carboxylatoethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)hept-2-enoate)
85875-53-2 structure
Product Name:Sodium hydrogen (R-(R*,S*-(Z)))-7-((2-amino-2-carboxylatoethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)hept-2-enoate
CAS No:85875-53-2
MF:C16H25N2NaO5S
MW:380.434874296188
CID:2844935
Update Time:2023-03-24
Sodium hydrogen (R-(R*,S*-(Z)))-7-((2-amino-2-carboxylatoethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)hept-2-enoate Chemical and Physical Properties
Names and Identifiers
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- Cilastatin natrium
- Einecs 279-694-4
- Mk 0791
- Sodium hydrogen (R-(R*,S*-(Z)))-7-((2-amino-2-carboxylatoethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)hept-2-enoate
- 2-Heptenoic acid, 7-((2-amino-2-carboxyethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)-, monosodium salt, (R-(R*,S*-(Z)))-
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- Inchi： 1S/C16H26N2O5S.Na/c1-16(2)8-10(16)13(19)18-12(15(22)23)6-4-3-5-7-24-9-11(17)14(20)21;/h6,10-11H,3-5,7-9,17H2,1-2H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/b12-6-;/t10-,11+;/m1./s1
- InChI Key： QXPBTTUOVWMPJN-QBNHLFMHSA-M
- SMILES： [Na+].C(O)(=O)[C@@H](N)CSCCCC/C=C(/C([O-])=O)\NC([C@H]1CC1(C)C)=O
Computed Properties
- Exact Mass: 380.138
- Monoisotopic Mass: 380.138
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 25
- Rotatable Bond Count: 11
- Complexity: 525
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 158A^2
Sodium hydrogen (R-(R*,S*-(Z)))-7-((2-amino-2-carboxylatoethyl)thio)-2-(((2,2-dimethylcyclopropyl)carbonyl)amino)hept-2-enoate Related Literature
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Patricia A. A. M. Vaz,Jo?o Rocha,Artur M. S. Silva New J. Chem., 2016,40, 8198-8201
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
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