(2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid

C28H40N2O4S2 — CID 70213919

IUPAC(2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ccc(CN(CCC2CCCCC2)S(C)(=O)=O)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H40N2O4S2/c1-21-9-7-8-12-24(21)25-19-23(13-14-26(25)29-27(28(31)32)16-18-35-2)20-30(36(3,33)34)17-15-22-10-5-4-6-11-22/h7-9,12-14,19,22,27,29H,4-6,10-11,15-18,20H2,1-3H3,(H,31,32)/t27-/m0/s1
InChIKeyYKLMUDJOMNJGHM-MHZLTWQESA-N
MW532.77 g/mol
LogP6.01
Rot. Bonds13

About (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid

(2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid (PubChem CID 70213919) has the molecular formula C28H40N2O4S2 and a molecular weight of 532.77 g/mol. Its IUPAC name is (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid
PubChem CID70213919
Molecular FormulaC28H40N2O4S2
Molecular Weight532.77 g/mol
Exact Mass532.24
IUPAC Name(2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](Nc1ccc(CN(CCC2CCCCC2)S(C)(=O)=O)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C28H40N2O4S2/c1-21-9-7-8-12-24(21)25-19-23(13-14-26(25)29-27(28(31)32)16-18-35-2)20-30(36(3,33)34)17-15-22-10-5-4-6-11-22/h7-9,12-14,19,22,27,29H,4-6,10-11,15-18,20H2,1-3H3,(H,31,32)/t27-/m0/s1
InChIKeyYKLMUDJOMNJGHM-MHZLTWQESA-N
XLogP6.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[2-cyclohexylethyl(3-methoxypropylsulfonyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949073
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
(2S)-2-[[4-[[butylsulfonyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91457455
methyl 2-[[4-[[2-cyclohexylethyl-(4-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 18361074
(2S)-2-[[4-[[[butyl(methyl)amino]-(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949028
CID 172865368
CID 172865368
methyl (2S)-2-[[4-[[2-cyclohexylethyl-(3-methylphenyl)sulfonylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20698941
2-[[4-[[2-cyclohexylethyl(furan-2-ylmethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20699183
methane;methyl (2S)-2-[[4-[[2-cyclohexylethyl(methyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 160865524
ethyl (2S)-2-[[4-[[benzyl(2-cyclohexylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 10769893
methyl 2-[[4-[[2-cyclohexylethyl(2-methylsulfanylethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699733
methyl (2S)-2-[[4-[[2-cyclohexylethyl(2-fluoroethyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91035284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid (CID 70213919) is (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid is CSCC[C@H](Nc1ccc(CN(CCC2CCCCC2)S(C)(=O)=O)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid?
The InChIKey is YKLMUDJOMNJGHM-MHZLTWQESA-N. The full InChI is InChI=1S/C28H40N2O4S2/c1-21-9-7-8-12-24(21)25-19-23(13-14-26(25)29-27(28(31)32)16-18-35-2)20-30(36(3,33)34)17-15-22-10-5-4-6-11-22/h7-9,12-14,19,22,27,29H,4-6,10-11,15-18,20H2,1-3H3,(H,31,32)/t27-/m0/s1.
What are the key properties of (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid?
(2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid has a molecular weight of 532.77 g/mol, XLogP of 6.01, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[2-cyclohexylethyl(methylsulfonyl)amino]methyl]-2-(2-methylphenyl)anilino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70213919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).