(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

C28H29F2NO5 — CID 11363991

IUPAC(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(C)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C28H29F2NO5/c1-3-35-26(28(33)34)14-20-8-12-24(13-9-20)36-18-27(32)31(16-21-6-4-19(2)5-7-21)17-22-10-11-23(29)15-25(22)30/h4-13,15,26H,3,14,16-18H2,1-2H3,(H,33,34)/t26-/m0/s1
InChIKeyZBEUHLUBSYWKMP-SANMLTNESA-N
MW497.54 g/mol
LogP4.91
Rot. Bonds12

About (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 11363991) has the molecular formula C28H29F2NO5 and a molecular weight of 497.54 g/mol. Its IUPAC name is (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID11363991
Molecular FormulaC28H29F2NO5
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(C)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C28H29F2NO5/c1-3-35-26(28(33)34)14-20-8-12-24(13-9-20)36-18-27(32)31(16-21-6-4-19(2)5-7-21)17-22-10-11-23(29)15-25(22)30/h4-13,15,26H,3,14,16-18H2,1-2H3,(H,33,34)/t26-/m0/s1
InChIKeyZBEUHLUBSYWKMP-SANMLTNESA-N
XLogP4.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid (CID 11363991) is (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC(=O)N(Cc2ccc(C)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ZBEUHLUBSYWKMP-SANMLTNESA-N. The full InChI is InChI=1S/C28H29F2NO5/c1-3-35-26(28(33)34)14-20-8-12-24(13-9-20)36-18-27(32)31(16-21-6-4-19(2)5-7-21)17-22-10-11-23(29)15-25(22)30/h4-13,15,26H,3,14,16-18H2,1-2H3,(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 497.54 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-[(4-methylphenyl)methyl]amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 11363991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).