(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid

C31H35F2NO5 — CID 68854110

IUPAC(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
SMILESCCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(CC)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C31H35F2NO5/c1-4-22-7-9-24(10-8-22)19-34(20-25-13-14-26(32)17-28(25)33)29(35)21-38-27-15-11-23(12-16-27)18-31(5-2,30(36)37)39-6-3/h7-17H,4-6,18-21H2,1-3H3,(H,36,37)/t31-/m0/s1
InChIKeyOJCBDHJKPZRSIB-HKBQPEDESA-N
MW539.62 g/mol
LogP5.95
Rot. Bonds14

About (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid

(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid (PubChem CID 68854110) has the molecular formula C31H35F2NO5 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
PubChem CID68854110
Molecular FormulaC31H35F2NO5
Molecular Weight539.62 g/mol
Exact Mass539.25
IUPAC Name(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
SMILESCCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(CC)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C31H35F2NO5/c1-4-22-7-9-24(10-8-22)19-34(20-25-13-14-26(32)17-28(25)33)29(35)21-38-27-15-11-23(12-16-27)18-31(5-2,30(36)37)39-6-3/h7-17H,4-6,18-21H2,1-3H3,(H,36,37)/t31-/m0/s1
InChIKeyOJCBDHJKPZRSIB-HKBQPEDESA-N
XLogP5.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[2-[(4-chlorophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid
CID 68857547
N-[(2,4-difluorophenyl)methyl]-2-phenoxy-N-[2-(4-phenylphenyl)ethyl]acetamide
CID 141163798
(2S)-3-[4-[2-[(2,4-difluorophenyl)methyl-nonylamino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11466514
N-benzyl-2-(3-chloro-4-fluorophenoxy)-N-ethylacetamide
CID 112778759
N-ethyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132658337
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
[4-[[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 5224123
[2-(dibenzylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 23988753
N,N-dibenzyl-2-[4-[(2-fluorophenyl)methyl-methylsulfonylamino]phenoxy]acetamide
CID 43888664
ethyl N-[(2,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60725198
methyl 2-[2-[3-[2-[(2,4-difluorophenyl)methyl-propylamino]-2-oxoethoxy]phenyl]ethoxy]benzoate
CID 90875798
N,N-dibenzyl-2-[4-(2-ethoxyethoxy)phenoxy]acetamide
CID 4732976

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The IUPAC name of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid (CID 68854110) is (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid is CCO[C@@](CC)(Cc1ccc(OCC(=O)N(Cc2ccc(CC)cc2)Cc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
The InChIKey is OJCBDHJKPZRSIB-HKBQPEDESA-N. The full InChI is InChI=1S/C31H35F2NO5/c1-4-22-7-9-24(10-8-22)19-34(20-25-13-14-26(32)17-28(25)33)29(35)21-38-27-15-11-23(12-16-27)18-31(5-2,30(36)37)39-6-3/h7-17H,4-6,18-21H2,1-3H3,(H,36,37)/t31-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid?
(2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.95, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-[(2,4-difluorophenyl)methyl-[(4-ethylphenyl)methyl]amino]-2-oxoethoxy]phenyl]methyl]-2-ethoxybutanoic acid is sourced from PubChem (CID 68854110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).