(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid

C12H13NO5 — CID 15342112

IUPAC(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
SMILESCc1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7-4-2-3-5-8(7)11(16)13-9(12(17)18)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyRFMCFOUAFSLXHP-VIFPVBQESA-N
MW251.24 g/mol
LogP0.65
Rot. Bonds5

About (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid

(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid (PubChem CID 15342112) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
PubChem CID15342112
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
SMILESCc1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C12H13NO5/c1-7-4-2-3-5-8(7)11(16)13-9(12(17)18)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1
InChIKeyRFMCFOUAFSLXHP-VIFPVBQESA-N
XLogP0.65
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
CID 3043783
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
2-[(3-methyl-2-nitrobenzoyl)amino]butanedioic acid
CID 78910203
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
CID 97072625
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2S)-2-[[2-[(2-chloro-6-methylphenyl)carbamoylamino]benzoyl]amino]butanedioic acid
CID 58994847
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]butanedioic acid
CID 78910261
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoic acid
CID 2393671
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid (CID 15342112) is (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid is Cc1ccccc1C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid?
The InChIKey is RFMCFOUAFSLXHP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO5/c1-7-4-2-3-5-8(7)11(16)13-9(12(17)18)6-10(14)15/h2-5,9H,6H2,1H3,(H,13,16)(H,14,15)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid?
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid has a molecular weight of 251.24 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylbenzoyl)amino]butanedioic acid is sourced from PubChem (CID 15342112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).