(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid

C12H14ClNO4 — CID 106860703

IUPAC(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c1-6-3-4-8(9(13)5-6)11(16)14-10(7(2)15)12(17)18/h3-5,7,10,15H,1-2H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyYEZQGVGFJLFJEK-XCBNKYQSSA-N
MW271.70 g/mol
LogP1.21
Rot. Bonds4

About (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid (PubChem CID 106860703) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
PubChem CID106860703
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid
SMILESCc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO4/c1-6-3-4-8(9(13)5-6)11(16)14-10(7(2)15)12(17)18/h3-5,7,10,15H,1-2H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1
InChIKeyYEZQGVGFJLFJEK-XCBNKYQSSA-N
XLogP1.21
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-methylbutanoic acid
CID 106860616
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
(2S,3R)-2-[(3-chloropyridine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964857
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061
2-chloro-N-(4-chlorobutan-2-yl)-4-methylbenzamide
CID 106863994
2-chloro-N-(1-chloro-3-methylbutan-2-yl)-4-methylbenzamide
CID 106863924
(2R)-2-[(2-chloro-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 119368409
(2S,3R)-2-[(2,5-dichloropyridine-4-carbonyl)amino]-3-hydroxybutanoic acid
CID 114037237
(2S)-2-[(2-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 107144325
2-[(2-chloro-4,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 120513273
2-chloro-N,4-dimethylbenzamide;ethane
CID 143942674
(2S,3R)-2-[(5-bromo-2-chloropyridine-3-carbonyl)amino]-3-hydroxybutanoic acid
CID 114037234

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid (CID 106860703) is (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid is Cc1ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)c(Cl)c1.
What is the InChIKey of (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
The InChIKey is YEZQGVGFJLFJEK-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-6-3-4-8(9(13)5-6)11(16)14-10(7(2)15)12(17)18/h3-5,7,10,15H,1-2H3,(H,14,16)(H,17,18)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid has a molecular weight of 271.70 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(2-chloro-4-methylbenzoyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 106860703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).