(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C22H26N2O4 — CID 11689473

IUPAC(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESC=CCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)c1
InChIInChI=1S/C22H26N2O4/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/h4,6-12,15,20H,1,5,13-14H2,2-3H3,(H,23,27)(H,25,26)/t20-/m0/s1
InChIKeyKUEJAABGTRSGCS-FQEVSTJZSA-N
MW382.46 g/mol
LogP3.72
Rot. Bonds9

About (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11689473) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11689473
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESC=CCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)c1
InChIInChI=1S/C22H26N2O4/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/h4,6-12,15,20H,1,5,13-14H2,2-3H3,(H,23,27)(H,25,26)/t20-/m0/s1
InChIKeyKUEJAABGTRSGCS-FQEVSTJZSA-N
XLogP3.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-prop-2-enoxypropanoic acid
CID 67304404
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
(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
2-ethoxy-3-[4-[3-[(2-methyloctanoylamino)methyl]phenyl]phenyl]propanoic acid
CID 22341475
methyl (2S)-2-(cyclopropylmethoxy)-3-[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoate
CID 11597634
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(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 (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 11689473) is (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid is C=CCNC(=O)N(C)c1cccc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is KUEJAABGTRSGCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O4/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/h4,6-12,15,20H,1,5,13-14H2,2-3H3,(H,23,27)(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[3-[methyl(prop-2-enylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11689473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).