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141109-15-1 | Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CAS No: 141109-15-1 Catalog No: AG001FX8 MDL No:
Product Description
Catalog Number:
AG001FX8
Chemical Name:
Benzeneacetic acid, α-amino-2-chloro-, methyl ester, (αS)-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
CAS Number:
141109-15-1
Molecular Formula:
C13H16ClNO8
Molecular Weight:
349.7210
IUPAC Name:
(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (2S)-2-amino-2-(2-chlorophenyl)acetate
InChI:
InChI=1S/C9H10ClNO2.C4H6O6/c1-13-9(12)8(11)6-4-2-3-5-7(6)10;5-1(3(7)8)2(6)4(9)10/h2-5,8H,11H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m01/s1
InChI Key:
FVKGOSHITUHKGR-YIDNRZKSSA-N
SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.COC(=O)[C@H](c1ccccc1Cl)N
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
349.056g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
349.72g/mol
Monoisotopic Mass:
349.056g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
167A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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