2-[(2-amino-2-methylpentanoyl)amino]benzoic acid

C13H18N2O3 — CID 61157007

IUPAC2-[(2-amino-2-methylpentanoyl)amino]benzoic acid
SMILESCCCC(C)(N)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-8-13(2,14)12(18)15-10-7-5-4-6-9(10)11(16)17/h4-7H,3,8,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyOUIHSHKGGPQMEX-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.84
Rot. Bonds5

About 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid

2-[(2-amino-2-methylpentanoyl)amino]benzoic acid (PubChem CID 61157007) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-methylpentanoyl)amino]benzoic acid
PubChem CID61157007
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[(2-amino-2-methylpentanoyl)amino]benzoic acid
SMILESCCCC(C)(N)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-8-13(2,14)12(18)15-10-7-5-4-6-9(10)11(16)17/h4-7H,3,8,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyOUIHSHKGGPQMEX-UHFFFAOYSA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(2-tert-butylphenyl)-2-methylpentanamide;hydrochloride
CID 119399942
2-amino-2-methyl-N-(2-propan-2-ylphenyl)pentanamide
CID 60849102
2-[(2-amino-2-methylpentanoyl)amino]-6-fluorobenzoic acid
CID 61158491
2-[(2-amino-2-methylpentanoyl)amino]-4,5-difluorobenzoic acid
CID 62866091
2-amino-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpentanamide
CID 60846853
2-amino-N-[2-(difluoromethoxy)phenyl]-2-methylpentanamide
CID 54928740
4-[(2-amino-2-methylpentanoyl)amino]benzoic acid
CID 61156660
2-amino-2-methyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]pentanamide
CID 60848771
benzyl 2-amino-2-methylpentanoate
CID 61276990
2-[[2-(ethylamino)benzoyl]amino]benzoic acid
CID 14221255
2-amino-2-methyl-N-phenylhexanamide
CID 170712188
5-[(2-amino-2-methylpentanoyl)amino]-2,3-dimethylbenzoic acid
CID 63020011

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
The IUPAC name of 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid (CID 61157007) is 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
The canonical SMILES for 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid is CCCC(C)(N)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
The InChIKey is OUIHSHKGGPQMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8-13(2,14)12(18)15-10-7-5-4-6-9(10)11(16)17/h4-7H,3,8,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
2-[(2-amino-2-methylpentanoyl)amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-methylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 61157007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).