4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid

C12H16N2O4 — CID 114145069

IUPAC4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid
SMILESCOC(CN)C(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H16N2O4/c1-7-5-8(3-4-9(7)12(16)17)14-11(15)10(6-13)18-2/h3-5,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNMQGCMWXORODJU-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.61
Rot. Bonds5

About 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid

4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid (PubChem CID 114145069) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid
PubChem CID114145069
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid
SMILESCOC(CN)C(=O)Nc1ccc(C(=O)O)c(C)c1
InChIInChI=1S/C12H16N2O4/c1-7-5-8(3-4-9(7)12(16)17)14-11(15)10(6-13)18-2/h3-5,10H,6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNMQGCMWXORODJU-UHFFFAOYSA-N
XLogP0.61
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic 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

4-[(2-amino-4-methoxybutanoyl)amino]-2-methylbenzoic acid
CID 62476287
3-amino-N-(3,4-dimethoxyphenyl)-2-methoxypropanamide
CID 114144862
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
4-[(3-amino-2-methoxypropanoyl)amino]benzamide
CID 106111050
4-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513243
3-amino-2-methoxy-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
CID 106111636
4-[[(2S)-2-amino-2-phenylacetyl]amino]-2-methylbenzoic acid
CID 103869544
N-(3-acetylphenyl)-3-amino-2-methoxypropanamide
CID 106112568
3-amino-N-[3-(hydroxymethyl)phenyl]-2-methoxypropanamide
CID 106111620
2-hydroxy-5-(2-methoxybutanoylamino)benzoic acid
CID 136557400
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
4-[(4-amino-3-methoxybutanoyl)amino]-2-methylbenzamide
CID 120591731

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid (CID 114145069) is 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid is COC(CN)C(=O)Nc1ccc(C(=O)O)c(C)c1.
What is the InChIKey of 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid?
The InChIKey is NMQGCMWXORODJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7-5-8(3-4-9(7)12(16)17)14-11(15)10(6-13)18-2/h3-5,10H,6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid?
4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2-methoxypropanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 114145069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).