(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid

C15H19NO5 — CID 63307236

IUPAC(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)OC)C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-11(10-7-5-4-6-8-10)14(18)16-12(15(19)20)9-13(17)21-2/h4-8,11-12H,3,9H2,1-2H3,(H,16,18)(H,19,20)/t11?,12-/m0/s1
InChIKeySTJHAUDMXPIXLG-KIYNQFGBSA-N
MW293.32 g/mol
LogP1.31
Rot. Bonds7

About (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid (PubChem CID 63307236) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
PubChem CID63307236
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)OC)C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO5/c1-3-11(10-7-5-4-6-8-10)14(18)16-12(15(19)20)9-13(17)21-2/h4-8,11-12H,3,9H2,1-2H3,(H,16,18)(H,19,20)/t11?,12-/m0/s1
InChIKeySTJHAUDMXPIXLG-KIYNQFGBSA-N
XLogP1.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic 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-methoxy-2-(2-phenylbutanoylamino)butanoic acid
CID 62478750
(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(2S)-2-[[2-(2-hydroxyphenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 80741011
methyl 4-(methylamino)-4-oxo-3-phenylbutanoate
CID 10013769
2-[2-(4-fluorophenyl)butanoylamino]butanoic acid
CID 120523263
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
methyl 2-[methyl(2-phenylbutanoyl)amino]acetate
CID 43422766
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
N-[1-(4-methoxyphenyl)propyl]-2-phenylbutanamide
CID 43027690

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid (CID 63307236) is (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid is CCC(C(=O)N[C@@H](CC(=O)OC)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid?
The InChIKey is STJHAUDMXPIXLG-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-11(10-7-5-4-6-8-10)14(18)16-12(15(19)20)9-13(17)21-2/h4-8,11-12H,3,9H2,1-2H3,(H,16,18)(H,19,20)/t11?,12-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid is sourced from PubChem (CID 63307236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).