4-[(5-amino-4-methylpentanoyl)amino]benzoic acid

C13H18N2O3 — CID 82011492

IUPAC4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
SMILESCC(CN)CCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(8-14)2-7-12(16)15-11-5-3-10(4-6-11)13(17)18/h3-6,9H,2,7-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyKMUDALGOXHLZTB-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.70
Rot. Bonds6

About 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid

4-[(5-amino-4-methylpentanoyl)amino]benzoic acid (PubChem CID 82011492) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
PubChem CID82011492
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-[(5-amino-4-methylpentanoyl)amino]benzoic acid
SMILESCC(CN)CCC(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H18N2O3/c1-9(8-14)2-7-12(16)15-11-5-3-10(4-6-11)13(17)18/h3-6,9H,2,7-8,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyKMUDALGOXHLZTB-UHFFFAOYSA-N
XLogP1.70
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-4-methyl-N-[4-(methylcarbamoylamino)phenyl]pentanamide
CID 82011170
5-amino-N-(4-methoxyphenyl)-4-methylpentanamide
CID 82017203
4-(16-methylheptadecanoylamino)benzoic acid
CID 139715383
5-amino-N-(3-chloro-4-methylphenyl)-4-methylpentanamide
CID 82683230
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
5-amino-N-(3-bromo-4-methylphenyl)-4-methylpentanamide
CID 82688133
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
5-amino-4-methyl-N-quinoxalin-6-ylpentanamide
CID 82011452
5-amino-4-methyl-N-[4-(5-oxo-1,2-dihydropyrazol-3-yl)phenyl]pentanamide
CID 82013599
methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
CID 82012045
4-[(5-amino-4-methylpentanoyl)amino]-2-chlorobenzamide
CID 82010894
4-(1-aminopropan-2-ylamino)benzoic acid
CID 103387752

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid?
The IUPAC name of 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid (CID 82011492) is 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid.
What is the SMILES notation for 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid?
The canonical SMILES for 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid is CC(CN)CCC(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid?
The InChIKey is KMUDALGOXHLZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9(8-14)2-7-12(16)15-11-5-3-10(4-6-11)13(17)18/h3-6,9H,2,7-8,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid?
4-[(5-amino-4-methylpentanoyl)amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-4-methylpentanoyl)amino]benzoic acid is sourced from PubChem (CID 82011492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).