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

C13H15NO3 — CID 54470375

IUPAC(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
SMILESCC=CC(=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/h2-8,11H,9H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyXHXLXGWBZWBLPZ-NSHDSACASA-N
MW233.27 g/mol
LogP1.37
Rot. Bonds5

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

(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid (PubChem CID 54470375) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
PubChem CID54470375
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
SMILESCC=CC(=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/h2-8,11H,9H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1
InChIKeyXHXLXGWBZWBLPZ-NSHDSACASA-N
XLogP1.37
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-[[(E)-but-2-enoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 117061276
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-phenyl-2-[[(E)-3-(2-propoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 53264038
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(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
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid (CID 54470375) is (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid is CC=CC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid?
The InChIKey is XHXLXGWBZWBLPZ-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/h2-8,11H,9H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid?
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 54470375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).