(3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C14H18N2O5 — CID 15764285

IUPAC(3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(C(=O)O)[C@H](N)C=O
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(13(18)19)10(15)8-17/h2-6,8,10-12,16H,7,15H2,1H3,(H,18,19)/t10-,11+,12?/m1/s1
InChIKeyBHLOXQKAJIZMBG-UBNQGINQSA-N
MW294.31 g/mol
LogP-0.66
Rot. Bonds8

About (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 15764285) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID15764285
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(C(=O)O)[C@H](N)C=O
InChIInChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(13(18)19)10(15)8-17/h2-6,8,10-12,16H,7,15H2,1H3,(H,18,19)/t10-,11+,12?/m1/s1
InChIKeyBHLOXQKAJIZMBG-UBNQGINQSA-N
XLogP-0.66
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-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

methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl (2S)-2-[[(E)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 15499312
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(3S)-3-formamido-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4-oxobutanoic acid
CID 54544180
methyl 2-methyl-3-phenylpropanoate
CID 11105919
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetic acid
CID 70091345
methyl (2S)-3-phenyl-2-(phosphorosoamino)propanoate
CID 174369868
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-3-phenyl-2-[[(E,3R)-1-phenylpent-1-en-3-yl]amino]propanoate
CID 134848197
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 15764285) is (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@H](Cc1ccccc1)NC(C(=O)O)[C@H](N)C=O.
What is the InChIKey of (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is BHLOXQKAJIZMBG-UBNQGINQSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-12(13(18)19)10(15)8-17/h2-6,8,10-12,16H,7,15H2,1H3,(H,18,19)/t10-,11+,12?/m1/s1.
What are the key properties of (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 294.31 g/mol, XLogP of -0.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15764285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).