3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid

C18H17NO3 — CID 6247145

IUPAC3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccccc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H17NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-12,16H,13H2,(H,19,20)(H,21,22)/b12-11+
InChIKeyYFHVCODMDZNZEA-VAWYXSNFSA-N
MW295.34 g/mol
LogP2.51
Rot. Bonds6

About 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid

3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid (PubChem CID 6247145) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
PubChem CID6247145
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESO=C(/C=C/c1ccccc1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H17NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-12,16H,13H2,(H,19,20)(H,21,22)/b12-11+
InChIKeyYFHVCODMDZNZEA-VAWYXSNFSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.51
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

(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 137349985
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid (CID 6247145) is 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid is O=C(/C=C/c1ccccc1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
The InChIKey is YFHVCODMDZNZEA-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17(12-11-14-7-3-1-4-8-14)19-16(18(21)22)13-15-9-5-2-6-10-15/h1-12,16H,13H2,(H,19,20)(H,21,22)/b12-11+.
What are the key properties of 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid?
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6247145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).