2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid

C17H19N3O3 — CID 141245563

IUPAC2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid
SMILESCC(C)NC(=O)c1cccc(-c2cccc(C(=O)O)c2N)c1N
InChIInChI=1S/C17H19N3O3/c1-9(2)20-16(21)12-7-3-5-10(14(12)18)11-6-4-8-13(15(11)19)17(22)23/h3-9H,18-19H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyKBAKPRIRAMNYAI-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.35
Rot. Bonds4

About 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid

2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid (PubChem CID 141245563) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid
PubChem CID141245563
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid
SMILESCC(C)NC(=O)c1cccc(-c2cccc(C(=O)O)c2N)c1N
InChIInChI=1S/C17H19N3O3/c1-9(2)20-16(21)12-7-3-5-10(14(12)18)11-6-4-8-13(15(11)19)17(22)23/h3-9H,18-19H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyKBAKPRIRAMNYAI-UHFFFAOYSA-N
XLogP2.35
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-fluoro-N-propan-2-ylbenzamide
CID 62648902
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
2-amino-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115545429
2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
CID 23405622
N,2-di(propan-2-yl)benzamide
CID 14972595
2-hydroxy-1-N-methyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 153307876
2-amino-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 30117627
N-propan-2-yl-9H-fluorene-4-carboxamide
CID 902224

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid?
The IUPAC name of 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid (CID 141245563) is 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid.
What is the SMILES notation for 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid?
The canonical SMILES for 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid is CC(C)NC(=O)c1cccc(-c2cccc(C(=O)O)c2N)c1N.
What is the InChIKey of 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid?
The InChIKey is KBAKPRIRAMNYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-9(2)20-16(21)12-7-3-5-10(14(12)18)11-6-4-8-13(15(11)19)17(22)23/h3-9H,18-19H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid?
2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-amino-3-(propan-2-ylcarbamoyl)phenyl]benzoic acid is sourced from PubChem (CID 141245563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).