3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid

C16H22N2O7 — CID 122087967

IUPAC3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)N(C)CCC(=O)O)cc(OC)cc1OC
InChIInChI=1S/C16H22N2O7/c1-5-25-15(21)14-11(8-10(23-3)9-12(14)24-4)17-16(22)18(2)7-6-13(19)20/h8-9H,5-7H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyVQSNVDFQQRMNIG-UHFFFAOYSA-N
MW354.36 g/mol
LogP1.82
Rot. Bonds8

About 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid

3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 122087967) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID122087967
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
SMILESCCOC(=O)c1c(NC(=O)N(C)CCC(=O)O)cc(OC)cc1OC
InChIInChI=1S/C16H22N2O7/c1-5-25-15(21)14-11(8-10(23-3)9-12(14)24-4)17-16(22)18(2)7-6-13(19)20/h8-9H,5-7H2,1-4H3,(H,17,22)(H,19,20)
InChIKeyVQSNVDFQQRMNIG-UHFFFAOYSA-N
XLogP1.82
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
1-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122087971
1-butyl-3-(2,4-dimethoxyphenyl)-1-methylurea
CID 23849485
3-[(4-cyano-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 104849680
3-[(3-ethoxycarbonyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl)carbamoyl-methylamino]propanoic acid
CID 122087746
3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid
CID 122087973
3-[(6-methoxy-2-methyl-3-pyridinyl)carbamoyl-methylamino]propanoic acid
CID 122086793
3-[(2,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
CID 61200119
3-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)carbamoyl]amino]propanoic acid
CID 122089234
1-O-ethyl 4-O-methyl 2,6-dimethoxybenzene-1,4-dicarboxylate
CID 11402920
diethyl 2,6-dimethyl-4-(2,4,6-trimethoxyphenyl)pyridine-3,5-dicarboxylate
CID 135122096
(4S)-4-amino-5-oxo-5-(2,4,6-trimethoxyphenyl)pentanoic acid
CID 27282578

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid (CID 122087967) is 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid is CCOC(=O)c1c(NC(=O)N(C)CCC(=O)O)cc(OC)cc1OC.
What is the InChIKey of 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is VQSNVDFQQRMNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7/c1-5-25-15(21)14-11(8-10(23-3)9-12(14)24-4)17-16(22)18(2)7-6-13(19)20/h8-9H,5-7H2,1-4H3,(H,17,22)(H,19,20).
What are the key properties of 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid?
3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 354.36 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxycarbonyl-3,5-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122087967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).