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

C13H18N2O3 — CID 63115657

IUPAC5-amino-2-(2-methylpentanoylamino)benzoic acid
SMILESCCCC(C)C(=O)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-4-8(2)12(16)15-11-6-5-9(14)7-10(11)13(17)18/h5-8H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFNZWMXIOMNUCNN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.34
Rot. Bonds5

About 5-amino-2-(2-methylpentanoylamino)benzoic acid

5-amino-2-(2-methylpentanoylamino)benzoic acid (PubChem CID 63115657) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-amino-2-(2-methylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2-methylpentanoylamino)benzoic acid
PubChem CID63115657
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-amino-2-(2-methylpentanoylamino)benzoic acid
SMILESCCCC(C)C(=O)Nc1ccc(N)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-3-4-8(2)12(16)15-11-6-5-9(14)7-10(11)13(17)18/h5-8H,3-4,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFNZWMXIOMNUCNN-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

4-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63116159
5-amino-2-(hexan-2-ylamino)benzoic acid
CID 62200465
2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
CID 80543580
5-amino-2-(octan-2-ylamino)benzoic acid
CID 61478878
5-amino-2-(butan-2-ylamino)benzoic acid
CID 60988794
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752
(2R)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788841
(2S)-N-(3-aminophenyl)-2-methylpentanamide
CID 40788842
(2S)-N-(2,4-dichlorophenyl)-2-methylpentanamide
CID 884870
2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
CID 65292299
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-methylpentanoylamino)benzoic acid?
The IUPAC name of 5-amino-2-(2-methylpentanoylamino)benzoic acid (CID 63115657) is 5-amino-2-(2-methylpentanoylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(2-methylpentanoylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(2-methylpentanoylamino)benzoic acid is CCCC(C)C(=O)Nc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(2-methylpentanoylamino)benzoic acid?
The InChIKey is FNZWMXIOMNUCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-4-8(2)12(16)15-11-6-5-9(14)7-10(11)13(17)18/h5-8H,3-4,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-amino-2-(2-methylpentanoylamino)benzoic acid?
5-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 5-amino-2-(2-methylpentanoylamino)benzoic acid is sourced from PubChem (CID 63115657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).