(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C29H39NO4S — CID 59949623

IUPAC(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(OCCCCC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H39NO4S/c1-21-10-6-7-14-24(21)26-20-23(34-18-9-8-13-22-11-4-3-5-12-22)15-16-25(26)28(31)30-27(29(32)33)17-19-35-2/h6-7,10,14-16,20,22,27H,3-5,8-9,11-13,17-19H2,1-2H3,(H,30,31)(H,32,33)/t27-/m0/s1
InChIKeyBSGAYVJSNMDGJB-MHZLTWQESA-N
MW497.70 g/mol
LogP6.73
Rot. Bonds13

About (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949623) has the molecular formula C29H39NO4S and a molecular weight of 497.70 g/mol. Its IUPAC name is (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59949623
Molecular FormulaC29H39NO4S
Molecular Weight497.70 g/mol
Exact Mass497.26
IUPAC Name(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(OCCCCC2CCCCC2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H39NO4S/c1-21-10-6-7-14-24(21)26-20-23(34-18-9-8-13-22-11-4-3-5-12-22)15-16-25(26)28(31)30-27(29(32)33)17-19-35-2/h6-7,10,14-16,20,22,27H,3-5,8-9,11-13,17-19H2,1-2H3,(H,30,31)(H,32,33)/t27-/m0/s1
InChIKeyBSGAYVJSNMDGJB-MHZLTWQESA-N
XLogP6.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.70
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-methylphenyl)-4-(3-phenylpropoxy)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014254
CID 70229467
CID 70229467
2-[[4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70226433
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
lithium 2-[[4-[4-cyclohexyl-2-(hydroxymethyl)butyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001339
(2S)-2-[[4-[3-(3-cyclohexylpropanoylamino)propyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 54080186
(2S)-2-[[4-[(E)-3-cyclohexylprop-1-enyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953598
(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
2-[[4-ethyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;phenyl N-(cyclohexylmethyl)carbamate
CID 18361001
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
2-[[4-[(1-cyclohexyl-3-methylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014179
(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-methylsulfanylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949623) is (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(OCCCCC2CCCCC2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is BSGAYVJSNMDGJB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39NO4S/c1-21-10-6-7-14-24(21)26-20-23(34-18-9-8-13-22-11-4-3-5-12-22)15-16-25(26)28(31)30-27(29(32)33)17-19-35-2/h6-7,10,14-16,20,22,27H,3-5,8-9,11-13,17-19H2,1-2H3,(H,30,31)(H,32,33)/t27-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 497.70 g/mol, XLogP of 6.73, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-cyclohexylbutoxy)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).