2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid

C16H15NO4 — CID 6188146

IUPAC2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccco1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15NO4/c18-15(9-8-13-7-4-10-21-13)17-14(16(19)20)11-12-5-2-1-3-6-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/b9-8+
InChIKeyQSMRHXUZHXEHBK-CMDGGOBGSA-N
MW285.30 g/mol
LogP2.10
Rot. Bonds6

About 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 6188146) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID6188146
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C/c1ccco1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H15NO4/c18-15(9-8-13-7-4-10-21-13)17-14(16(19)20)11-12-5-2-1-3-6-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/b9-8+
InChIKeyQSMRHXUZHXEHBK-CMDGGOBGSA-N
XLogP2.10
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(furan-2-yl)-N-[2-phenyl-1-(4-phenylphenyl)ethyl]prop-2-enamide
CID 6057021
(2S)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 107564277
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(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
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate
CID 78906118
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
3-amino-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-hydroxypropanamide
CID 87750204
(E)-3-(furan-2-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
CID 7936596

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 6188146) is 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(/C=C/c1ccco1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is QSMRHXUZHXEHBK-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H15NO4/c18-15(9-8-13-7-4-10-21-13)17-14(16(19)20)11-12-5-2-1-3-6-12/h1-10,14H,11H2,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid?
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 6188146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).