3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid

C20H23NO4 — CID 142193214

IUPAC3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCCc1ccc(COC(=O)NCc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C20H23NO4/c1-2-15-6-8-17(9-7-15)14-25-20(24)21-13-18-5-3-4-16(12-18)10-11-19(22)23/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyMEMBEPUKSLCDLM-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.69
Rot. Bonds8

About 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid

3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid (PubChem CID 142193214) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
PubChem CID142193214
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid
SMILESCCc1ccc(COC(=O)NCc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C20H23NO4/c1-2-15-6-8-17(9-7-15)14-25-20(24)21-13-18-5-3-4-16(12-18)10-11-19(22)23/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,24)(H,22,23)
InChIKeyMEMBEPUKSLCDLM-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-ethylphenyl)methyl N-benzylcarbamate
CID 174484716
benzyl N-[(4-ethylphenyl)methyl]carbamate;carbon dioxide
CID 161469953
2-[(4-ethylphenyl)methoxycarbonylamino]acetic acid
CID 95452896
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[(3-methoxyphenyl)methyl]carbamate
CID 110779928
3-(phenylmethoxycarbonylamino)propyl N-[[3-[[3-(phenylmethoxycarbonylamino)propoxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 118581814
2-[3-[4-ethoxy-3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]phenyl]acetic acid
CID 59219150
trans-(1R,2R)-2-[4-[(3-fluorophenyl)methylcarbamoyloxymethyl]phenyl]cyclopropane-1-carboxylic acid
CID 135349529
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid (CID 142193214) is 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid is CCc1ccc(COC(=O)NCc2cccc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
The InChIKey is MEMBEPUKSLCDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-2-15-6-8-17(9-7-15)14-25-20(24)21-13-18-5-3-4-16(12-18)10-11-19(22)23/h3-9,12H,2,10-11,13-14H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid?
3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(4-ethylphenyl)methoxycarbonylamino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 142193214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).