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

C13H18N2O3 — CID 63116159

IUPAC4-amino-2-(2-methylpentanoylamino)benzoic acid
SMILESCCCC(C)C(=O)Nc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-4-8(2)12(16)15-11-7-9(14)5-6-10(11)13(17)18/h5-8H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVEPAXJAHSGHAAV-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.34
Rot. Bonds5

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

4-amino-2-(2-methylpentanoylamino)benzoic acid (PubChem CID 63116159) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-amino-2-(2-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2-methylpentanoylamino)benzoic acid
PubChem CID63116159
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-amino-2-(2-methylpentanoylamino)benzoic acid
SMILESCCCC(C)C(=O)Nc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-4-8(2)12(16)15-11-7-9(14)5-6-10(11)13(17)18/h5-8H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyVEPAXJAHSGHAAV-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

5-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63115657
4-amino-2-(3-methylpentanoylamino)benzoic acid
CID 114873524
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
N-(2-amino-5-chlorophenyl)-2-methylpentanamide
CID 43209694
4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid
CID 63116322
(2S)-N-(2,4-dichlorophenyl)-2-methylpentanamide
CID 884870
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
N-(2-chloro-4-methylphenyl)-2-methylpentanamide
CID 67710308
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methylpentanoylamino)benzoic acid?
The IUPAC name of 4-amino-2-(2-methylpentanoylamino)benzoic acid (CID 63116159) is 4-amino-2-(2-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(2-methylpentanoylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(2-methylpentanoylamino)benzoic acid is CCCC(C)C(=O)Nc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(2-methylpentanoylamino)benzoic acid?
The InChIKey is VEPAXJAHSGHAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-4-8(2)12(16)15-11-7-9(14)5-6-10(11)13(17)18/h5-8H,3-4,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-amino-2-(2-methylpentanoylamino)benzoic acid?
4-amino-2-(2-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-(2-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 63116159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).