4-[(2-amino-2-methylpentanoyl)amino]benzoic acid

C13H18N2O3 — CID 61156660

IUPAC4-[(2-amino-2-methylpentanoyl)amino]benzoic acid
SMILESCCCC(C)(N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-3-8-13(2,14)12(18)15-10-6-4-9(5-7-10)11(16)17/h4-7H,3,8,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyXTHPPTYLOZKBIE-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.84
Rot. Bonds5

About 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid

4-[(2-amino-2-methylpentanoyl)amino]benzoic acid (PubChem CID 61156660) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-amino-2-methylpentanoyl)amino]benzoic acid
PubChem CID61156660
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[(2-amino-2-methylpentanoyl)amino]benzoic acid
SMILESCCCC(C)(N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-3-8-13(2,14)12(18)15-10-6-4-9(5-7-10)11(16)17/h4-7H,3,8,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyXTHPPTYLOZKBIE-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

4-[(2-amino-2-methylpentanoyl)amino]-N-propylbenzamide;hydrochloride
CID 119739022
methyl N-[4-[(2-amino-2-methylpentanoyl)amino]phenyl]carbamate
CID 60848240
2-amino-2-methyl-N-[4-(propanoylamino)phenyl]pentanamide;hydrochloride
CID 119735835
2-amino-2-methyl-N-(4-methylsulfanylphenyl)pentanamide
CID 60848568
2-amino-N-(4-butylphenyl)-2-methylpentanamide
CID 54928789
2-amino-N-[4-[(2-methoxyacetyl)amino]phenyl]-2-methylpentanamide
CID 60848779
2-amino-2-methyl-N-phenylhexanamide
CID 170712188
2-amino-N-[4-(1,3-dioxolan-2-yl)phenyl]-2-methylpentanamide
CID 106911813
2-amino-2-methyl-N-(2-phenylpyrimidin-5-yl)pentanamide
CID 60848234
4-[(2-amino-2-methylpentanoyl)amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 119865137
2-amino-N-[4-(methanesulfonamidomethyl)phenyl]-2-methylpentanamide;hydrochloride
CID 119792370
2-amino-2-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 119685767

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
The IUPAC name of 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid (CID 61156660) is 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid is CCCC(C)(N)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
The InChIKey is XTHPPTYLOZKBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8-13(2,14)12(18)15-10-6-4-9(5-7-10)11(16)17/h4-7H,3,8,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid?
4-[(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 4-[(2-amino-2-methylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 61156660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).