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

C28H30FNO5 — CID 11283008

IUPAC(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(C)cc2)Cc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C28H30FNO5/c1-3-34-26(28(32)33)16-21-10-14-25(15-11-21)35-19-27(31)30(17-22-6-4-20(2)5-7-22)18-23-8-12-24(29)13-9-23/h4-15,26H,3,16-19H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyXJFFCLSOSPHUKK-SANMLTNESA-N
MW479.55 g/mol
LogP4.77
Rot. Bonds12

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

(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid (PubChem CID 11283008) has the molecular formula C28H30FNO5 and a molecular weight of 479.55 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
PubChem CID11283008
Molecular FormulaC28H30FNO5
Molecular Weight479.55 g/mol
Exact Mass479.21
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(C)cc2)Cc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C28H30FNO5/c1-3-34-26(28(32)33)16-21-10-14-25(15-11-21)35-19-27(31)30(17-22-6-4-20(2)5-7-22)18-23-8-12-24(29)13-9-23/h4-15,26H,3,16-19H2,1-2H3,(H,32,33)/t26-/m0/s1
InChIKeyXJFFCLSOSPHUKK-SANMLTNESA-N
XLogP4.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid (CID 11283008) is (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(C)cc2)Cc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
The InChIKey is XJFFCLSOSPHUKK-SANMLTNESA-N. The full InChI is InChI=1S/C28H30FNO5/c1-3-34-26(28(32)33)16-21-10-14-25(15-11-21)35-19-27(31)30(17-22-6-4-20(2)5-7-22)18-23-8-12-24(29)13-9-23/h4-15,26H,3,16-19H2,1-2H3,(H,32,33)/t26-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[(4-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid has a molecular weight of 479.55 g/mol, XLogP of 4.77, 12 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-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11283008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).