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 Formula	C₆H₁₀ClNO₄
Molecular Weight	195.60 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	195.0298355 g/mol
Monoisotopic Mass	195.0298355 g/mol
Topological Polar Surface Area	75.6 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	184
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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