2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C13H17NO5 — CID 70070432

IUPAC2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCOC(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-19-13(18)14(2)11(12(16)17)8-9-4-6-10(15)7-5-9/h4-7,11,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyZVQDLRVYLLHXKT-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.48
Rot. Bonds5

About 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid

2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 70070432) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID70070432
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCCOC(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO5/c1-3-19-13(18)14(2)11(12(16)17)8-9-4-6-10(15)7-5-9/h4-7,11,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyZVQDLRVYLLHXKT-UHFFFAOYSA-N
XLogP1.48
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)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

Related Compounds

(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
2-[methyl(prop-2-enoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22065908
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
3-(4-aminophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175152142
(2R)-2-[[(2S,3R)-2-acetamido-3-methylpentanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 139586870
2-[2-hexyloctanoyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 139433016
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156

Frequently Asked Questions

What is the IUPAC name of 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 70070432) is 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid is CCOC(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ZVQDLRVYLLHXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-19-13(18)14(2)11(12(16)17)8-9-4-6-10(15)7-5-9/h4-7,11,15H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 70070432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).