2-[[(2-methylbenzoyl)amino]methyl]butanoic acid

C13H17NO3 — CID 65220541

IUPAC2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccccc1C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-10(13(16)17)8-14-12(15)11-7-5-4-6-9(11)2/h4-7,10H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKLGSFXVVCYPLRK-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.84
Rot. Bonds5

About 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid

2-[[(2-methylbenzoyl)amino]methyl]butanoic acid (PubChem CID 65220541) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
PubChem CID65220541
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1ccccc1C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-3-10(13(16)17)8-14-12(15)11-7-5-4-6-9(11)2/h4-7,10H,3,8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKLGSFXVVCYPLRK-UHFFFAOYSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Hippuric Acid
CID 464
Betamipron
CID 71651
N-Benzoylaspartic acid
CID 95664
N-Propylbenzamide
CID 25354
2-Methylhippuric Acid
CID 91637
N-Ethylbenzamide
CID 11959
N-Butylbenzamide
CID 76024
(-)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268226
Butanoic acid, 4-(benzoylamino)-
CID 37118
N-(2-Methylpropyl)benzamide
CID 95140
3-Acetamido-3-phenylpropanoic acid
CID 3480882
3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid (CID 65220541) is 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1ccccc1C)C(=O)O.
What is the InChIKey of 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid?
The InChIKey is KLGSFXVVCYPLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10(13(16)17)8-14-12(15)11-7-5-4-6-9(11)2/h4-7,10H,3,8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid?
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylbenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65220541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).