(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C31H43NO7S — CID 59948759

IUPAC(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCOCC(CCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)OC1CCCCC1
InChIInChI=1S/C31H43NO7S/c1-4-38-21-25(39-24-11-6-5-7-12-24)16-14-23-15-17-27(28(20-23)26-13-9-8-10-22(26)2)30(33)32-29(31(34)35)18-19-40(3,36)37/h8-10,13,15,17,20,24-25,29H,4-7,11-12,14,16,18-19,21H2,1-3H3,(H,32,33)(H,34,35)/t25?,29-/m0/s1
InChIKeyBPWCOOHZZHIJDK-QFCCLOIZSA-N
MW573.75 g/mol
LogP4.97
Rot. Bonds15

About (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59948759) has the molecular formula C31H43NO7S and a molecular weight of 573.75 g/mol. Its IUPAC name is (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID59948759
Molecular FormulaC31H43NO7S
Molecular Weight573.75 g/mol
Exact Mass573.28
IUPAC Name(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCOCC(CCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)OC1CCCCC1
InChIInChI=1S/C31H43NO7S/c1-4-38-21-25(39-24-11-6-5-7-12-24)16-14-23-15-17-27(28(20-23)26-13-9-8-10-22(26)2)30(33)32-29(31(34)35)18-19-40(3,36)37/h8-10,13,15,17,20,24-25,29H,4-7,11-12,14,16,18-19,21H2,1-3H3,(H,32,33)(H,34,35)/t25?,29-/m0/s1
InChIKeyBPWCOOHZZHIJDK-QFCCLOIZSA-N
XLogP4.97
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.75
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623282
2-[[4-[[1-cyclohexyl-3-(ethylamino)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20648687
(2S)-2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948734
2-[[4-[[[1-(cyclohexylmethyl)cyclopentyl]-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623202
(2S)-2-[[4-[[(1R)-2-ethoxy-1-(3-propan-2-ylphenyl)ethoxy]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949095
2-[[4-[[2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623323
2-[[4-[[[1-(cyclohexylmethyl)cyclobutyl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623196
(2S)-2-[[4-[[[(2R)-1-cyclohexyl-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]-cyclopropylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948882
2-[[4-[[(3-cyclohexyl-1-oxo-1-piperidin-1-ylpropan-2-yl)-methylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623164
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949302
2-[[4-[[3-cyclohexyl-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623138
2-[[4-[(2-benzyl-5-propylpyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623271

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59948759) is (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCOCC(CCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1)OC1CCCCC1.
What is the InChIKey of (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is BPWCOOHZZHIJDK-QFCCLOIZSA-N. The full InChI is InChI=1S/C31H43NO7S/c1-4-38-21-25(39-24-11-6-5-7-12-24)16-14-23-15-17-27(28(20-23)26-13-9-8-10-22(26)2)30(33)32-29(31(34)35)18-19-40(3,36)37/h8-10,13,15,17,20,24-25,29H,4-7,11-12,14,16,18-19,21H2,1-3H3,(H,32,33)(H,34,35)/t25?,29-/m0/s1.
What are the key properties of (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 573.75 g/mol, XLogP of 4.97, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(3-cyclohexyloxy-4-ethoxybutyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59948759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).