(2R)-2-[(3-methylbenzoyl)amino]butanoic acid

C12H15NO3 — CID 42255033

IUPAC(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-3-10(12(15)16)13-11(14)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyBVCZSRAMJSGXBS-SNVBAGLBSA-N
MW221.26 g/mol
LogP1.59
Rot. Bonds4

About (2R)-2-[(3-methylbenzoyl)amino]butanoic acid

(2R)-2-[(3-methylbenzoyl)amino]butanoic acid (PubChem CID 42255033) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2R)-2-[(3-methylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
PubChem CID42255033
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2R)-2-[(3-methylbenzoyl)amino]butanoic acid
SMILESCC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O
InChIInChI=1S/C12H15NO3/c1-3-10(12(15)16)13-11(14)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1
InChIKeyBVCZSRAMJSGXBS-SNVBAGLBSA-N
XLogP1.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-[(3-methylphenyl)methoxy]benzoyl]amino]butanoic acid
CID 119223350
5-amino-2-[(3-methylbenzoyl)amino]-5-oxopentanoic acid
CID 43176049
2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 43387176
2-[(3-propoxybenzoyl)amino]butanoic acid
CID 62920008
3-methyl-N-[(2S)-1-phenylbutan-2-yl]benzamide
CID 2226546
3-methyl-N-[(2R)-1-phenylbutan-2-yl]benzamide
CID 2226547
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
3-methyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 94665537
3-methyl-N-(3-methylbutan-2-yl)benzamide
CID 18712138
4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 61242923
(2S)-5-cyclohexyl-2-[(3-methylbenzoyl)amino]pentanoic acid
CID 58700147

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylbenzoyl)amino]butanoic acid?
The IUPAC name of (2R)-2-[(3-methylbenzoyl)amino]butanoic acid (CID 42255033) is (2R)-2-[(3-methylbenzoyl)amino]butanoic acid.
What is the SMILES notation for (2R)-2-[(3-methylbenzoyl)amino]butanoic acid?
The canonical SMILES for (2R)-2-[(3-methylbenzoyl)amino]butanoic acid is CC[C@@H](NC(=O)c1cccc(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-methylbenzoyl)amino]butanoic acid?
The InChIKey is BVCZSRAMJSGXBS-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-10(12(15)16)13-11(14)9-6-4-5-8(2)7-9/h4-7,10H,3H2,1-2H3,(H,13,14)(H,15,16)/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-methylbenzoyl)amino]butanoic acid?
(2R)-2-[(3-methylbenzoyl)amino]butanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 42255033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).