methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate

C23H28N2O6 — CID 51064831

IUPACmethyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O6/c1-29-19-12-11-17(15-20(19)30-2)22(27)24-13-7-10-21(26)25-18(23(28)31-3)14-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,18H,7,10,13-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyZAHYRDQLDNDYSK-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.11
Rot. Bonds11

About methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate

methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate (PubChem CID 51064831) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate
PubChem CID51064831
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Namemethyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O6/c1-29-19-12-11-17(15-20(19)30-2)22(27)24-13-7-10-21(26)25-18(23(28)31-3)14-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,18H,7,10,13-14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyZAHYRDQLDNDYSK-UHFFFAOYSA-N
XLogP2.11
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl (2S)-2-[[4-(butylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 7326220
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
[2-(4-methylphenyl)-2-oxoethyl] 2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 3513552
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
methyl 2-(5-hydroxypentanoylamino)-3-phenylpropanoate
CID 79198729
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl 3-phenyl-2-[(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 3091440
3,4-dimethoxy-N-(1-phenylpropan-2-yl)benzamide
CID 2843229
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate (CID 51064831) is methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate?
The InChIKey is ZAHYRDQLDNDYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-29-19-12-11-17(15-20(19)30-2)22(27)24-13-7-10-21(26)25-18(23(28)31-3)14-16-8-5-4-6-9-16/h4-6,8-9,11-12,15,18H,7,10,13-14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate?
methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate has a molecular weight of 428.49 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3,4-dimethoxybenzoyl)amino]butanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 51064831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).