2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid

C13H18N2O4 — CID 80504248

IUPAC2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)NC(C(=O)O)C(C)C)c(N)c1
InChIInChI=1S/C13H18N2O4/c1-7(2)11(13(17)18)15-12(16)9-5-4-8(19-3)6-10(9)14/h4-7,11H,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRXUYVEQLQUYXLV-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.12
Rot. Bonds5

About 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid

2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid (PubChem CID 80504248) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid
PubChem CID80504248
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid
SMILESCOc1ccc(C(=O)NC(C(=O)O)C(C)C)c(N)c1
InChIInChI=1S/C13H18N2O4/c1-7(2)11(13(17)18)15-12(16)9-5-4-8(19-3)6-10(9)14/h4-7,11H,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyRXUYVEQLQUYXLV-UHFFFAOYSA-N
XLogP1.12
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2-amino-4-methoxybenzoyl)amino]propanoic acid
CID 96696434
2-amino-4-methoxy-N-propan-2-ylbenzamide
CID 14274445
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
2-amino-N-[(2R)-1-hydroxypropan-2-yl]-4-methoxybenzamide
CID 107218626
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752
2-[(2-amino-4-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 115413154
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]pentanoic acid
CID 103869949
2-amino-N-(1-hydroxy-4-methylpentan-3-yl)-4-methoxybenzamide
CID 106349785
2-amino-N-hydroxy-4-methoxybenzamide
CID 115413301
2-amino-N-(dicyclopropylmethyl)-4-methoxybenzamide
CID 115412967
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzamide
CID 115412958
2-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-4-methoxybenzamide
CID 115413632

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid (CID 80504248) is 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid is COc1ccc(C(=O)NC(C(=O)O)C(C)C)c(N)c1.
What is the InChIKey of 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is RXUYVEQLQUYXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7(2)11(13(17)18)15-12(16)9-5-4-8(19-3)6-10(9)14/h4-7,11H,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid?
2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methoxybenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 80504248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).