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Also known as: Akos006308062
Molecular Formula
C6H10ClNO4
Molecular Weight
195.60  g/mol
InChI Key
CHFHCGSFJVYQRV-CNZKWPKMSA-N

87333-22-0
1 2D Structure

87333-22-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (2S)-2-acetamido-3-chloro-3-hydroxypropanoate
2.1.2 InChI
InChI=1S/C6H10ClNO4/c1-3(9)8-4(5(7)10)6(11)12-2/h4-5,10H,1-2H3,(H,8,9)/t4-,5?/m1/s1
2.1.3 InChI Key
CHFHCGSFJVYQRV-CNZKWPKMSA-N
2.1.4 Canonical SMILES
CC(=O)NC(C(O)Cl)C(=O)OC
2.1.5 Isomeric SMILES
CC(=O)N[C@H](C(O)Cl)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Akos006308062

2.3 Create Date
2012-01-24
3 Chemical and Physical Properties
Molecular Weight 195.60 g/mol
Molecular Formula C6H10ClNO4
XLogP3-0.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass195.0298355 g/mol
Monoisotopic Mass195.0298355 g/mol
Topological Polar Surface Area75.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity184
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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