(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid

C13H15NO3 — CID 62678160

IUPAC(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
SMILESC=CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyLRYLAWPMTDUHTG-NSHDSACASA-N
MW233.27 g/mol
LogP1.37
Rot. Bonds6

About (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid

(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid (PubChem CID 62678160) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
PubChem CID62678160
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid
SMILESC=CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyLRYLAWPMTDUHTG-NSHDSACASA-N
XLogP1.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hex-5-enoylamino)-3-phenylpropanoic acid
CID 119366534
(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-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
3-phenyl-2-[[3-phenyl-2-(undec-10-enoylamino)propanoyl]amino]propanoic acid
CID 70673825
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
(2S)-2-(ethenylamino)-3-phenylpropanoic acid;hydrobromide
CID 67919740
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
2-amino-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 67821548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid (CID 62678160) is (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid is C=CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid?
The InChIKey is LRYLAWPMTDUHTG-NSHDSACASA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9H2,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid?
(2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-3-enoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 62678160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).