4-amino-2-(3-methylpentanoylamino)benzoic acid

C13H18N2O3 — CID 114873524

IUPAC4-amino-2-(3-methylpentanoylamino)benzoic acid
SMILESCCC(C)CC(=O)Nc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-8(2)6-12(16)15-11-7-9(14)4-5-10(11)13(17)18/h4-5,7-8H,3,6,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKPBPZMBTFUMWHC-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.34
Rot. Bonds5

About 4-amino-2-(3-methylpentanoylamino)benzoic acid

4-amino-2-(3-methylpentanoylamino)benzoic acid (PubChem CID 114873524) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-amino-2-(3-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3-methylpentanoylamino)benzoic acid
PubChem CID114873524
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-amino-2-(3-methylpentanoylamino)benzoic acid
SMILESCCC(C)CC(=O)Nc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-8(2)6-12(16)15-11-7-9(14)4-5-10(11)13(17)18/h4-5,7-8H,3,6,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyKPBPZMBTFUMWHC-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(4-amino-2-bromophenyl)-3-methylpentanamide
CID 114873501
4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid
CID 63116322
4-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63116159
2-chloro-4-(3-methylpentanoylamino)benzoic acid
CID 114873676
N-(2-amino-4-methylphenyl)-3-methylpentanamide
CID 114873461
4-amino-2-[[2-(4-fluorophenyl)acetyl]amino]benzoic acid
CID 63116313
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
CID 114876308
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
4-tert-butyl-2-(3-methylbutanoylamino)benzoic acid
CID 59808561
N-(2,4-dimethylphenyl)-3-methylpentanamide
CID 54564506
5-methyl-3-(3-methylpentanoylamino)-1H-pyrrole-2-carboxylic acid
CID 114873872
4-amino-2-(3-cyclopentylpropanoylamino)benzoic acid
CID 63116323

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-methylpentanoylamino)benzoic acid?
The IUPAC name of 4-amino-2-(3-methylpentanoylamino)benzoic acid (CID 114873524) is 4-amino-2-(3-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(3-methylpentanoylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(3-methylpentanoylamino)benzoic acid is CCC(C)CC(=O)Nc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(3-methylpentanoylamino)benzoic acid?
The InChIKey is KPBPZMBTFUMWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8(2)6-12(16)15-11-7-9(14)4-5-10(11)13(17)18/h4-5,7-8H,3,6,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-amino-2-(3-methylpentanoylamino)benzoic acid?
4-amino-2-(3-methylpentanoylamino)benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 114873524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).