methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate

C24H28N2O5 — CID 55440355

IUPACmethyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C(C)NC(=O)C=Cc1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O5/c1-16-5-10-19(11-6-16)21(15-23(28)31-4)26-24(29)17(2)25-22(27)14-9-18-7-12-20(30-3)13-8-18/h5-14,17,21H,15H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyRVGWJQJOXDUYJF-UHFFFAOYSA-N
MW424.50 g/mol
LogP2.94
Rot. Bonds9

About methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate

methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate (PubChem CID 55440355) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
PubChem CID55440355
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)C(C)NC(=O)C=Cc1ccc(OC)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H28N2O5/c1-16-5-10-19(11-6-16)21(15-23(28)31-4)26-24(29)17(2)25-22(27)14-9-18-7-12-20(30-3)13-8-18/h5-14,17,21H,15H2,1-4H3,(H,25,27)(H,26,29)
InChIKeyRVGWJQJOXDUYJF-UHFFFAOYSA-N
XLogP2.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

(E)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)prop-2-enamide
CID 93486677
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55908765
propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516732
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-enamide
CID 132651003
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42920394
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
(E)-3-(4-chlorophenyl)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]prop-2-enamide
CID 28579102
methyl 3-(4-bromophenyl)-3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propanoate
CID 134015817
(E)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 38018786
(E)-3-(3,5-dimethoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9091058

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
The IUPAC name of methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate (CID 55440355) is methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate is COC(=O)CC(NC(=O)C(C)NC(=O)C=Cc1ccc(OC)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
The InChIKey is RVGWJQJOXDUYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-16-5-10-19(11-6-16)21(15-23(28)31-4)26-24(29)17(2)25-22(27)14-9-18-7-12-20(30-3)13-8-18/h5-14,17,21H,15H2,1-4H3,(H,25,27)(H,26,29).
What are the key properties of methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate?
methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate has a molecular weight of 424.50 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 55440355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).