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

C21H22N2O5 — CID 6449059

IUPAC3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCCOc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-2-28-17-10-8-16(9-11-17)20(26)23-18(14-15-6-4-3-5-7-15)21(27)22-13-12-19(24)25/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b18-14-
InChIKeyBQSQOFVZGRKIHC-JXAWBTAJSA-N
MW382.42 g/mol
LogP2.45
Rot. Bonds9

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

3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid (PubChem CID 6449059) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
PubChem CID6449059
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
SMILESCCOc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C21H22N2O5/c1-2-28-17-10-8-16(9-11-17)20(26)23-18(14-15-6-4-3-5-7-15)21(27)22-13-12-19(24)25/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b18-14-
InChIKeyBQSQOFVZGRKIHC-JXAWBTAJSA-N
XLogP2.45
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic 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-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid (CID 6449059) is 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid is CCOc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
The InChIKey is BQSQOFVZGRKIHC-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-28-17-10-8-16(9-11-17)20(26)23-18(14-15-6-4-3-5-7-15)21(27)22-13-12-19(24)25/h3-11,14H,2,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/b18-14-.
What are the key properties of 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-[(4-ethoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6449059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).