(2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C24H30F2N2O4 — CID 11655287

IUPAC(2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(C[C@H](OCC)C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C24H30F2N2O4/c1-4-6-7-12-27-24(31)28(3)21-14-17(10-11-19(21)25)16-8-9-18(20(26)13-16)15-22(23(29)30)32-5-2/h8-11,13-14,22H,4-7,12,15H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1
InChIKeyQZIYYXZXIIJUMY-QFIPXVFZSA-N
MW448.51 g/mol
LogP5.00
Rot. Bonds11

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

(2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11655287) has the molecular formula C24H30F2N2O4 and a molecular weight of 448.51 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11655287
Molecular FormulaC24H30F2N2O4
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC Name(2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(C[C@H](OCC)C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C24H30F2N2O4/c1-4-6-7-12-27-24(31)28(3)21-14-17(10-11-19(21)25)16-8-9-18(20(26)13-16)15-22(23(29)30)32-5-2/h8-11,13-14,22H,4-7,12,15H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1
InChIKeyQZIYYXZXIIJUMY-QFIPXVFZSA-N
XLogP5.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 11655287) is (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cc(-c2ccc(C[C@H](OCC)C(=O)O)c(F)c2)ccc1F.
What is the InChIKey of (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is QZIYYXZXIIJUMY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30F2N2O4/c1-4-6-7-12-27-24(31)28(3)21-14-17(10-11-19(21)25)16-8-9-18(20(26)13-16)15-22(23(29)30)32-5-2/h8-11,13-14,22H,4-7,12,15H2,1-3H3,(H,27,31)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 448.51 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11655287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).