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

C24H31FN2O4 — CID 11718945

IUPAC(2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)ccc1F
InChIInChI=1S/C24H31FN2O4/c1-4-6-7-14-26-24(30)27(3)21-16-19(12-13-20(21)25)18-10-8-17(9-11-18)15-22(23(28)29)31-5-2/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyNYBXQARXKIYDMW-QFIPXVFZSA-N
MW430.52 g/mol
LogP4.86
Rot. Bonds11

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

(2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 11718945) has the molecular formula C24H31FN2O4 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID11718945
Molecular FormulaC24H31FN2O4
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name(2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(C[C@H](OCC)C(=O)O)cc2)ccc1F
InChIInChI=1S/C24H31FN2O4/c1-4-6-7-14-26-24(30)27(3)21-16-19(12-13-20(21)25)18-10-8-17(9-11-18)15-22(23(28)29)31-5-2/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,26,30)(H,28,29)/t22-/m0/s1
InChIKeyNYBXQARXKIYDMW-QFIPXVFZSA-N
XLogP4.86
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.86
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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Related Compounds

Ethyl 2-(4-{[(cyclohexylamino)carbonyl]amino}phenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2967971
(S)-2-Ethoxycarbonylamino-3-[3''-(3-propyl-ureido)-biphenyl-4-yl]-propionic acid
CID 44266954
(2S)-2-(2-methylpropoxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266969
(2S)-2-(cyclopentyloxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266974
2-[3-Fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 127031161
Ethyl 3,3,3-trifluoro-2-hydroxy-2-{4-[methyl(phenylcarbamoyl)amino]phenyl}propanoate
CID 2817808
2-[4-[4-(2,4-Difluorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-hexahydropyrimidin-1-yl]phenyl]acetic acid
CID 129903378
N'-(2,4-difluorophenyl)-N-(2-{4-[(2S)-2-ethoxy-3-hydroxypropyl]phenyl}ethyl)-N-heptylurea
CID 9912866
1-[3-[4-(2-Ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
CID 10098426
1-[3-[4-[2-Ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
CID 10347220
1-[5-[4-[2-Ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]phenyl]-2-fluorophenyl]-3-heptyl-1-methylurea
CID 10414897
1-[3-[4-[2-Ethoxy-3-(4-methylpiperidin-1-yl)-3-oxopropyl]-3-fluorophenyl]phenyl]-3-heptyl-1-methylurea
CID 10459920

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 11718945) is (2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[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)cc2)ccc1F.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is NYBXQARXKIYDMW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31FN2O4/c1-4-6-7-14-26-24(30)27(3)21-16-19(12-13-20(21)25)18-10-8-17(9-11-18)15-22(23(28)29)31-5-2/h8-13,16,22H,4-7,14-15H2,1-3H3,(H,26,30)(H,28,29)/t22-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 430.52 g/mol, XLogP of 4.86, 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-[4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 11718945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).