(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid

C11H12ClNO4 — CID 107833154

IUPAC(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1cccc(C(=O)NC[C@H](O)C(=O)O)c1Cl
InChIInChI=1S/C11H12ClNO4/c1-6-3-2-4-7(9(6)12)10(15)13-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyJAJUEUQWDCNMPC-QMMMGPOBSA-N
MW257.67 g/mol
LogP0.82
Rot. Bonds4

About (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833154) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID107833154
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1cccc(C(=O)NC[C@H](O)C(=O)O)c1Cl
InChIInChI=1S/C11H12ClNO4/c1-6-3-2-4-7(9(6)12)10(15)13-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1
InChIKeyJAJUEUQWDCNMPC-QMMMGPOBSA-N
XLogP0.82
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-chloro-3,4-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 90395234
(2S)-3-[(3-bromo-2-chlorobenzoyl)amino]-2-hydroxypropanoic acid
CID 107833301
methyl 2-chloro-3-[(2-chloro-3-methylbenzoyl)amino]propanoate
CID 103492705
2-chloro-N-[2-(furan-2-yl)-2-hydroxyethyl]-3-methylbenzamide
CID 109399474
2-[(2-carboxy-2-hydroxyethyl)carbamoyl]benzoic acid
CID 151828721
2-hydroxy-3-(naphthalene-1-carbonylamino)propanoic acid
CID 66165230
2-chloro-N-(2-chloroprop-2-enyl)-3-methylbenzamide
CID 115766012
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
2-chloro-N-[(1S)-2-hydroxy-1-phenylethyl]-3-methylbenzamide
CID 103945018
(2S)-3-[(2-ethylsulfonylbenzoyl)amino]-2-hydroxypropanoic acid
CID 107832831
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-methylbenzamide
CID 103848640
2-hydroxy-3-[(2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 66167281

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid (CID 107833154) is (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid is Cc1cccc(C(=O)NC[C@H](O)C(=O)O)c1Cl.
What is the InChIKey of (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is JAJUEUQWDCNMPC-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-6-3-2-4-7(9(6)12)10(15)13-5-8(14)11(16)17/h2-4,8,14H,5H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 257.67 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2-chloro-3-methylbenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).