3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid

C16H22N2O8 — CID 122087973

IUPAC3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)NCCC(=O)O)cc(OC)c(OC)c1OC
InChIInChI=1S/C16H22N2O8/c1-5-26-15(21)12-9(18-16(22)17-7-6-11(19)20)8-10(23-2)13(24-3)14(12)25-4/h8H,5-7H2,1-4H3,(H,19,20)(H2,17,18,22)
InChIKeyYYIPZHBGVYDRPT-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.49
Rot. Bonds9

About 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid

3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 122087973) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid
PubChem CID122087973
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Name3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)NCCC(=O)O)cc(OC)c(OC)c1OC
InChIInChI=1S/C16H22N2O8/c1-5-26-15(21)12-9(18-16(22)17-7-6-11(19)20)8-10(23-2)13(24-3)14(12)25-4/h8H,5-7H2,1-4H3,(H,19,20)(H2,17,18,22)
InChIKeyYYIPZHBGVYDRPT-UHFFFAOYSA-N
XLogP1.49
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
4-[(2-ethoxycarbonyl-4,5-difluorophenyl)carbamoylamino]butanoic acid
CID 122087937
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 122087967
2-[(4,5-dimethoxy-2-methylphenyl)carbamoylamino]acetic acid
CID 82501882
3-(5-acetamido-2-methoxyanilino)propanoic acid
CID 54299266
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
1-butyl-3-(3,4,5-trimethoxyphenyl)urea
CID 47103391
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoylamino]propanoic acid
CID 122002229
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid (CID 122087973) is 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid is CCOC(=O)c1c(NC(=O)NCCC(=O)O)cc(OC)c(OC)c1OC.
What is the InChIKey of 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is YYIPZHBGVYDRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-5-26-15(21)12-9(18-16(22)17-7-6-11(19)20)8-10(23-2)13(24-3)14(12)25-4/h8H,5-7H2,1-4H3,(H,19,20)(H2,17,18,22).
What are the key properties of 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid?
3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 370.36 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122087973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).