3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid

C13H17NO5 — CID 650406

IUPAC3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid
SMILESCCOC(=O)NC(CC(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C13H17NO5/c1-3-19-13(17)14-11(8-12(15)16)9-4-6-10(18-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGCXKFPMOZUZWMS-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.96
Rot. Bonds6

About 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid

3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid (PubChem CID 650406) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid
PubChem CID650406
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid
SMILESCCOC(=O)NC(CC(=O)O)c1ccc(OC)cc1
InChIInChI=1S/C13H17NO5/c1-3-19-13(17)14-11(8-12(15)16)9-4-6-10(18-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyGCXKFPMOZUZWMS-UHFFFAOYSA-N
XLogP1.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid (CID 650406) is 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid is CCOC(=O)NC(CC(=O)O)c1ccc(OC)cc1.
What is the InChIKey of 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is GCXKFPMOZUZWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-19-13(17)14-11(8-12(15)16)9-4-6-10(18-2)7-5-9/h4-7,11H,3,8H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid?
3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbonylamino)-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 650406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).