(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid

C14H17NO5 — CID 123752589

IUPAC(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid
SMILESO=C(CC(=O)N[C@@H](CCO)C(=O)O)Cc1ccccc1
InChIInChI=1S/C14H17NO5/c16-7-6-12(14(19)20)15-13(18)9-11(17)8-10-4-2-1-3-5-10/h1-5,12,16H,6-9H2,(H,15,18)(H,19,20)/t12-/m0/s1
InChIKeyKVRLCCFCCSXZMG-LBPRGKRZSA-N
MW279.29 g/mol
LogP0.14
Rot. Bonds8

About (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid

(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid (PubChem CID 123752589) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid
PubChem CID123752589
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid
SMILESO=C(CC(=O)N[C@@H](CCO)C(=O)O)Cc1ccccc1
InChIInChI=1S/C14H17NO5/c16-7-6-12(14(19)20)15-13(18)9-11(17)8-10-4-2-1-3-5-10/h1-5,12,16H,6-9H2,(H,15,18)(H,19,20)/t12-/m0/s1
InChIKeyKVRLCCFCCSXZMG-LBPRGKRZSA-N
XLogP0.14
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2-(4-aminophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107825228
4-hydroxy-2-[[2-(2-hydroxyphenyl)acetyl]amino]butanoic acid
CID 80741384
4-bromo-2-[(2-phenylacetyl)amino]butanoic acid
CID 141320981
(2R)-4-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 107823734
2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
(2S)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821893
(2R)-2-[[2-(4-acetamidophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822994
(2R)-4-hydroxy-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 107823520
CID 68604008
CID 68604008
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822798
(2R)-2-[(2-amino-4-phenylbutanoyl)amino]-4-hydroxybutanoic acid
CID 107825099
(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107821775

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid (CID 123752589) is (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid is O=C(CC(=O)N[C@@H](CCO)C(=O)O)Cc1ccccc1.
What is the InChIKey of (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid?
The InChIKey is KVRLCCFCCSXZMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO5/c16-7-6-12(14(19)20)15-13(18)9-11(17)8-10-4-2-1-3-5-10/h1-5,12,16H,6-9H2,(H,15,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid?
(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid is sourced from PubChem (CID 123752589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).