3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid

C14H20N2O4 — CID 64896852

IUPAC3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C)cc1C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-8-4-5-12(20-3)10(6-8)9(2)16-14(19)11(15)7-13(17)18/h4-6,9,11H,7,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyIRWVZUGJJYMHJR-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.98
Rot. Bonds6

About 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid

3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 64896852) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID64896852
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid
SMILESCOc1ccc(C)cc1C(C)NC(=O)C(N)CC(=O)O
InChIInChI=1S/C14H20N2O4/c1-8-4-5-12(20-3)10(6-8)9(2)16-14(19)11(15)7-13(17)18/h4-6,9,11H,7,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyIRWVZUGJJYMHJR-UHFFFAOYSA-N
XLogP0.98
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic 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

2-amino-N-[1-(2-methoxy-5-methylphenyl)ethyl]pentanamide
CID 43703461
(2S)-2-amino-N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-phenylpropanamide;hydrochloride
CID 119272993
2-ethyl-N-[1-(2-methoxy-5-methylphenyl)ethyl]butanamide
CID 78813044
2-chloro-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 43697668
3-amino-2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 106111523
(2R)-2-(carbamoylamino)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]propanamide
CID 51647471
6-[1-(2-methoxy-5-methylphenyl)ethylamino]-6-oxohexanoic acid
CID 60940420
3-hydroxy-3-(2-methoxy-5-methylphenyl)propanoic acid
CID 82366721
2-methoxy-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 47116871
3-amino-3-(2-methoxy-5-methylphenyl)propanehydrazide
CID 116848730
N-[1-(2-methoxy-5-methylphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60842890
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,3-dimethylbutanamide
CID 51212300

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid (CID 64896852) is 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid is COc1ccc(C)cc1C(C)NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is IRWVZUGJJYMHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-8-4-5-12(20-3)10(6-8)9(2)16-14(19)11(15)7-13(17)18/h4-6,9,11H,7,15H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid?
3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(2-methoxy-5-methylphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).