3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid

C13H16N2O5 — CID 64896534

IUPAC3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(CNC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-20-13(19)9-4-2-8(3-5-9)7-15-12(18)10(14)6-11(16)17/h2-5,10H,6-7,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyFUPGFLWDIHTSJH-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.11
Rot. Bonds6

About 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid

3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 64896534) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
PubChem CID64896534
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
SMILESCOC(=O)c1ccc(CNC(=O)C(N)CC(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-20-13(19)9-4-2-8(3-5-9)7-15-12(18)10(14)6-11(16)17/h2-5,10H,6-7,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyFUPGFLWDIHTSJH-UHFFFAOYSA-N
XLogP-0.11
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-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

3-amino-4-oxo-4-[(4-propylphenyl)methylamino]butanoic acid
CID 115181300
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid
CID 64896338
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044
3-amino-4-[2-(4-methoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 18330162
methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
CID 138740955
methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652
methyl 4-[(1-phenylethylcarbamoylamino)methyl]benzoate
CID 127567013
3-amino-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894583
2-(4-methoxycarbonylphenyl)acetic acid
CID 10797879

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid (CID 64896534) is 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid is COC(=O)c1ccc(CNC(=O)C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is FUPGFLWDIHTSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-13(19)9-4-2-8(3-5-9)7-15-12(18)10(14)6-11(16)17/h2-5,10H,6-7,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid?
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 64896534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).