2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C25H22N2O5 — CID 5338235

IUPAC2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O5/c28-20-13-11-18(12-14-20)16-22(25(31)32)27-24(30)21(15-17-7-3-1-4-8-17)26-23(29)19-9-5-2-6-10-19/h1-15,22,28H,16H2,(H,26,29)(H,27,30)(H,31,32)/b21-15-
InChIKeyUENUTIAERBDEAI-QNGOZBTKSA-N
MW430.46 g/mol
LogP2.98
Rot. Bonds8

About 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 5338235) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID5338235
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(NC(Cc1ccc(O)cc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H22N2O5/c28-20-13-11-18(12-14-20)16-22(25(31)32)27-24(30)21(15-17-7-3-1-4-8-17)26-23(29)19-9-5-2-6-10-19/h1-15,22,28H,16H2,(H,26,29)(H,27,30)(H,31,32)/b21-15-
InChIKeyUENUTIAERBDEAI-QNGOZBTKSA-N
XLogP2.98
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 5338235) is 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(NC(Cc1ccc(O)cc1)C(=O)O)/C(=C/c1ccccc1)NC(=O)c1ccccc1.
What is the InChIKey of 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is UENUTIAERBDEAI-QNGOZBTKSA-N. The full InChI is InChI=1S/C25H22N2O5/c28-20-13-11-18(12-14-20)16-22(25(31)32)27-24(30)21(15-17-7-3-1-4-8-17)26-23(29)19-9-5-2-6-10-19/h1-15,22,28H,16H2,(H,26,29)(H,27,30)(H,31,32)/b21-15-.
What are the key properties of 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 430.46 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 5338235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).