(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid

C27H36FNO5 — CID 11328953

IUPAC(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCCCCCCN(Cc1ccc(F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C27H36FNO5/c1-3-5-6-7-8-17-29(19-22-9-13-23(28)14-10-22)26(30)20-34-24-15-11-21(12-16-24)18-25(27(31)32)33-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyJQIFKFYUHDSJQB-VWLOTQADSA-N
MW473.59 g/mol
LogP5.24
Rot. Bonds16

About (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 11328953) has the molecular formula C27H36FNO5 and a molecular weight of 473.59 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID11328953
Molecular FormulaC27H36FNO5
Molecular Weight473.59 g/mol
Exact Mass473.26
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCCCCCCN(Cc1ccc(F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1
InChIInChI=1S/C27H36FNO5/c1-3-5-6-7-8-17-29(19-22-9-13-23(28)14-10-22)26(30)20-34-24-15-11-21(12-16-24)18-25(27(31)32)33-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,31,32)/t25-/m0/s1
InChIKeyJQIFKFYUHDSJQB-VWLOTQADSA-N
XLogP5.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid (CID 11328953) is (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid is CCCCCCCN(Cc1ccc(F)cc1)C(=O)COc1ccc(C[C@H](OCC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is JQIFKFYUHDSJQB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H36FNO5/c1-3-5-6-7-8-17-29(19-22-9-13-23(28)14-10-22)26(30)20-34-24-15-11-21(12-16-24)18-25(27(31)32)33-4-2/h9-16,25H,3-8,17-20H2,1-2H3,(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 473.59 g/mol, XLogP of 5.24, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-heptylamino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11328953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).