3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid

C25H22N2O4 — CID 6149002

IUPAC3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O4/c28-23(29)17-21(19-12-6-2-7-13-19)26-25(31)22(16-18-10-4-1-5-11-18)27-24(30)20-14-8-3-9-15-20/h1-16,21H,17H2,(H,26,31)(H,27,30)(H,28,29)/b22-16-
InChIKeyHURYDRANBZDEAQ-JWGURIENSA-N
MW414.46 g/mol
LogP3.79
Rot. Bonds8

About 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid

3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 6149002) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID6149002
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H22N2O4/c28-23(29)17-21(19-12-6-2-7-13-19)26-25(31)22(16-18-10-4-1-5-11-18)27-24(30)20-14-8-3-9-15-20/h1-16,21H,17H2,(H,26,31)(H,27,30)(H,28,29)/b22-16-
InChIKeyHURYDRANBZDEAQ-JWGURIENSA-N
XLogP3.79
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid (CID 6149002) is 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is HURYDRANBZDEAQ-JWGURIENSA-N. The full InChI is InChI=1S/C25H22N2O4/c28-23(29)17-21(19-12-6-2-7-13-19)26-25(31)22(16-18-10-4-1-5-11-18)27-24(30)20-14-8-3-9-15-20/h1-16,21H,17H2,(H,26,31)(H,27,30)(H,28,29)/b22-16-.
What are the key properties of 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid?
3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 414.46 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-benzamido-3-phenylprop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 6149002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).