methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate

C23H27ClN2O6 — CID 46657480

IUPACmethyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27ClN2O6/c1-30-19-11-8-16(13-20(19)31-2)18(14-22(28)32-3)26-21(27)5-4-12-25-23(29)15-6-9-17(24)10-7-15/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyBXUCFTZVPCXMOG-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.29
Rot. Bonds11

About methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 46657480) has the molecular formula C23H27ClN2O6 and a molecular weight of 462.93 g/mol. Its IUPAC name is methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID46657480
Molecular FormulaC23H27ClN2O6
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC Namemethyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H27ClN2O6/c1-30-19-11-8-16(13-20(19)31-2)18(14-22(28)32-3)26-21(27)5-4-12-25-23(29)15-6-9-17(24)10-7-15/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyBXUCFTZVPCXMOG-UHFFFAOYSA-N
XLogP3.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)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

methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 17439389
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 40812712
methyl 3-[[2-[(3,4-diethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440713
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299
methyl 3-(4-chlorophenyl)-3-[[3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 55776227
methyl 3-[3-[(2-chlorophenyl)sulfonylamino]propanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440587
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
CID 55440558
4-chloro-N-[4-[[(2R)-1-methoxypropan-2-yl]amino]-4-oxobutyl]benzamide
CID 30481575
4-chloro-N-[4-(1-methoxypropan-2-ylamino)-4-oxobutyl]benzamide
CID 18161035

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate (CID 46657480) is methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is BXUCFTZVPCXMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O6/c1-30-19-11-8-16(13-20(19)31-2)18(14-22(28)32-3)26-21(27)5-4-12-25-23(29)15-6-9-17(24)10-7-15/h6-11,13,18H,4-5,12,14H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 462.93 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 46657480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).