(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid

C28H37NO3S — CID 25106444

IUPAC(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@H](Cc1ccc([C@@H](CCc2ccccc2)C(=S)N(C)C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C28H37NO3S/c1-3-32-26(28(30)31)20-22-14-17-23(18-15-22)25(19-16-21-10-6-4-7-11-21)27(33)29(2)24-12-8-5-9-13-24/h4,6-7,10-11,14-15,17-18,24-26H,3,5,8-9,12-13,16,19-20H2,1-2H3,(H,30,31)/t25-,26-/m1/s1
InChIKeyFAUZHOXGCBAAHB-CLJLJLNGSA-N
MW467.68 g/mol
LogP6.03
Rot. Bonds11

About (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid

(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid (PubChem CID 25106444) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid
PubChem CID25106444
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid
SMILESCCO[C@H](Cc1ccc([C@@H](CCc2ccccc2)C(=S)N(C)C2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C28H37NO3S/c1-3-32-26(28(30)31)20-22-14-17-23(18-15-22)25(19-16-21-10-6-4-7-11-21)27(33)29(2)24-12-8-5-9-13-24/h4,6-7,10-11,14-15,17-18,24-26H,3,5,8-9,12-13,16,19-20H2,1-2H3,(H,30,31)/t25-,26-/m1/s1
InChIKeyFAUZHOXGCBAAHB-CLJLJLNGSA-N
XLogP6.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethoxy-3-[4-[(3S)-3-phenyl-4-(propylamino)-4-sulfanylidenebutyl]phenyl]propanoic acid
CID 25106354
2-ethoxy-3-phenylpropanoic acid
CID 54403311
(2S)-3-[4-[(3S)-4-[(4-tert-butylphenyl)methylamino]-3-phenyl-4-sulfanylidenebutyl]phenyl]-2-ethoxypropanoic acid
CID 25106616
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
3-[cyclopentyl(methyl)amino]-2-ethoxypropanoic acid
CID 63067910
3-[4-[2-[4-cyclohexylbutyl(2-phenylethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230267
(2S)-3-[4-[2-[benzyl(methyl)amino]-2-oxoethoxy]phenyl]-2-ethoxypropanoic acid
CID 11187872
3-(4-chlorophenyl)-2-ethoxypropanoic acid
CID 84726078
2-ethoxy-3-(4-iodophenyl)propanoic acid
CID 133245448
N-cyclohexyl-N-ethyl-3-phenylpropanamide
CID 670110
3-[4-[2-[cyclopentyloxycarbonyl(4-phenylsulfanylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231617

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid (CID 25106444) is (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid is CCO[C@H](Cc1ccc([C@@H](CCc2ccccc2)C(=S)N(C)C2CCCCC2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is FAUZHOXGCBAAHB-CLJLJLNGSA-N. The full InChI is InChI=1S/C28H37NO3S/c1-3-32-26(28(30)31)20-22-14-17-23(18-15-22)25(19-16-21-10-6-4-7-11-21)27(33)29(2)24-12-8-5-9-13-24/h4,6-7,10-11,14-15,17-18,24-26H,3,5,8-9,12-13,16,19-20H2,1-2H3,(H,30,31)/t25-,26-/m1/s1.
What are the key properties of (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid?
(2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 467.68 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(2R)-1-[cyclohexyl(methyl)amino]-4-phenyl-1-sulfanylidenebutan-2-yl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 25106444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).