2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C22H28N2O4 — CID 67304943

IUPAC2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCNC(=O)N(C)c1cccc(-c2ccc(CC(OCC)C(=O)O)cc2)c1
InChIInChI=1S/C22H28N2O4/c1-4-13-23-22(27)24(3)19-8-6-7-18(15-19)17-11-9-16(10-12-17)14-20(21(25)26)28-5-2/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyRNLFKMZQTNZFJA-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.94
Rot. Bonds9

About 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid

2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 67304943) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID67304943
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCNC(=O)N(C)c1cccc(-c2ccc(CC(OCC)C(=O)O)cc2)c1
InChIInChI=1S/C22H28N2O4/c1-4-13-23-22(27)24(3)19-8-6-7-18(15-19)17-11-9-16(10-12-17)14-20(21(25)26)28-5-2/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyRNLFKMZQTNZFJA-UHFFFAOYSA-N
XLogP3.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11689473
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
(2S)-2-ethoxy-3-[2-fluoro-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 11582792
methyl (2S)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenylmethoxypropanoate
CID 67304752
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 11597634
(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
CID 67148111
2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
CID 22341475
(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 67148293

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 67304943) is 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCNC(=O)N(C)c1cccc(-c2ccc(CC(OCC)C(=O)O)cc2)c1.
What is the InChIKey of 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is RNLFKMZQTNZFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-4-13-23-22(27)24(3)19-8-6-7-18(15-19)17-11-9-16(10-12-17)14-20(21(25)26)28-5-2/h6-12,15,20H,4-5,13-14H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67304943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).