(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid

C13H15NO4 — CID 58235472

IUPAC(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
SMILESO=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c15-8-4-7-12(16)14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,8,11H,4,7,9H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyWTOLWJCOKYFWND-NSHDSACASA-N
MW249.27 g/mol
LogP0.78
Rot. Bonds7

About (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid

(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid (PubChem CID 58235472) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
PubChem CID58235472
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
SMILESO=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO4/c15-8-4-7-12(16)14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,8,11H,4,7,9H2,(H,14,16)(H,17,18)/t11-/m0/s1
InChIKeyWTOLWJCOKYFWND-NSHDSACASA-N
XLogP0.78
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
CID 160842704
CID 160842704
(2R)-3-phenyl-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 104902040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid (CID 58235472) is (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid is O=CCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid?
The InChIKey is WTOLWJCOKYFWND-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO4/c15-8-4-7-12(16)14-11(13(17)18)9-10-5-2-1-3-6-10/h1-3,5-6,8,11H,4,7,9H2,(H,14,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid?
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 58235472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).