4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid

C15H21NO4 — CID 103498878

IUPAC4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc([C@H](C)NC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-9(10(2)15(18)19)14(17)16-11(3)12-5-7-13(20-4)8-6-12/h5-11H,1-4H3,(H,16,17)(H,18,19)/t9?,10?,11-/m0/s1
InChIKeyQHDNEQPSIZSPHM-ILDUYXDCSA-N
MW279.34 g/mol
LogP2.23
Rot. Bonds6

About 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid

4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103498878) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103498878
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc([C@H](C)NC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-9(10(2)15(18)19)14(17)16-11(3)12-5-7-13(20-4)8-6-12/h5-11H,1-4H3,(H,16,17)(H,18,19)/t9?,10?,11-/m0/s1
InChIKeyQHDNEQPSIZSPHM-ILDUYXDCSA-N
XLogP2.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-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

4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498873
3-amino-N-[1-(4-methoxyphenyl)ethyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119706532
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
2-bromo-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 81371482
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 81363654
(2S)-2-amino-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 66196419
(2R)-2-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363875
(2R)-2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364305
1-N,4-N-bis[(1S)-1-(4-methoxyphenyl)ethyl]benzene-1,4-dicarboxamide
CID 2211003
(2S,3R)-3-hydroxy-2-[1-(4-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 104966379
(2R)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(4-methylphenoxy)propanamide
CID 92680833
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid (CID 103498878) is 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid is COc1ccc([C@H](C)NC(=O)C(C)C(C)C(=O)O)cc1.
What is the InChIKey of 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is QHDNEQPSIZSPHM-ILDUYXDCSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9(10(2)15(18)19)14(17)16-11(3)12-5-7-13(20-4)8-6-12/h5-11H,1-4H3,(H,16,17)(H,18,19)/t9?,10?,11-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid?
4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103498878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).