methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate

C17H26N2O5 — CID 120559435

IUPACmethyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCC(C)N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H26N2O5/c1-11(18)5-8-16(20)19-13(10-17(21)24-4)12-6-7-14(22-2)15(9-12)23-3/h6-7,9,11,13H,5,8,10,18H2,1-4H3,(H,19,20)
InChIKeyBDYSFVMHTPAYFH-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.55
Rot. Bonds9

About methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 120559435) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID120559435
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Namemethyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)CCC(C)N)c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H26N2O5/c1-11(18)5-8-16(20)19-13(10-17(21)24-4)12-6-7-14(22-2)15(9-12)23-3/h6-7,9,11,13H,5,8,10,18H2,1-4H3,(H,19,20)
InChIKeyBDYSFVMHTPAYFH-UHFFFAOYSA-N
XLogP1.55
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440930
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
methyl 3-(3,4-dimethoxyphenyl)-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoate
CID 55440558
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-[(4-chlorobenzoyl)amino]butanoylamino]-3-(3,4-dimethoxyphenyl)propanoate
CID 46657480
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]propanoate
CID 46697929
methyl 3-[[4-(aminomethyl)benzoyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 119274269

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate (CID 120559435) is methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)CCC(C)N)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is BDYSFVMHTPAYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-11(18)5-8-16(20)19-13(10-17(21)24-4)12-6-7-14(22-2)15(9-12)23-3/h6-7,9,11,13H,5,8,10,18H2,1-4H3,(H,19,20).
What are the key properties of methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 338.40 g/mol, XLogP of 1.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 120559435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).