methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate

C17H26N2O6 — CID 3741090

IUPACmethyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)NCc1cc(OC)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C17H26N2O6/c1-10(2)14(16(20)25-6)19-17(21)18-9-11-7-12(22-3)15(24-5)13(8-11)23-4/h7-8,10,14H,9H2,1-6H3,(H2,18,19,21)
InChIKeyPKNRAIKQDNJOJG-UHFFFAOYSA-N
MW354.40 g/mol
LogP1.71
Rot. Bonds8

About methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate

methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate (PubChem CID 3741090) has the molecular formula C17H26N2O6 and a molecular weight of 354.40 g/mol. Its IUPAC name is methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
PubChem CID3741090
Molecular FormulaC17H26N2O6
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Namemethyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate
SMILESCOC(=O)C(NC(=O)NCc1cc(OC)c(OC)c(OC)c1)C(C)C
InChIInChI=1S/C17H26N2O6/c1-10(2)14(16(20)25-6)19-17(21)18-9-11-7-12(22-3)15(24-5)13(8-11)23-4/h7-8,10,14H,9H2,1-6H3,(H2,18,19,21)
InChIKeyPKNRAIKQDNJOJG-UHFFFAOYSA-N
XLogP1.71
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate with MolForge

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Related Compounds

methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
methyl 2-[(2-methoxyphenyl)methylcarbamoylamino]-3-methylbutanoate
CID 4043344
N-propan-2-yl-3-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]propanamide
CID 55769134
2-amino-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272316
methyl 2-[(3,4,5-trimethoxyphenyl)methylamino]propanoate
CID 60780797
1-[1-(2-bromophenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 55483025
1-[1-(2,5-dimethylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 17460810
methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 134162229
N-[3-methyl-1-oxo-1-[(3,4,5-trimethoxyphenyl)methylamino]butan-2-yl]cyclohexanecarboxamide
CID 24595817
(2R)-3-methyl-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]butanoic acid
CID 119368756
2-(3,4-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 9483239
2-amino-2-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 61265652

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate?
The IUPAC name of methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate (CID 3741090) is methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate is COC(=O)C(NC(=O)NCc1cc(OC)c(OC)c(OC)c1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate?
The InChIKey is PKNRAIKQDNJOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O6/c1-10(2)14(16(20)25-6)19-17(21)18-9-11-7-12(22-3)15(24-5)13(8-11)23-4/h7-8,10,14H,9H2,1-6H3,(H2,18,19,21).
What are the key properties of methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate?
methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate has a molecular weight of 354.40 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(3,4,5-trimethoxyphenyl)methylcarbamoylamino]butanoate is sourced from PubChem (CID 3741090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).