(2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H48N2O3S2 — CID 20698907

About (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20698907) has the molecular formula C33H48N2O3S2 and a molecular weight of 584.89 g/mol. Its IUPAC name is (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20698907
• Molecular Formula: C33H48N2O3S2
• Molecular Weight: 584.89 g/mol
• Exact Mass: 584.31
• IUPAC Name: (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(CNC(CSC(C)(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C33H48N2O3S2/c1-23-11-9-10-14-27(23)29-20-25(15-16-28(29)31(36)35-30(32(37)38)17-18-39-5)21-34-26(22-40-33(2,3)4)19-24-12-7-6-8-13-24/h9-11,14-16,20,24,26,30,34H,6-8,12-13,17-19,21-22H2,1-5H3,(H,35,36)(H,37,38)/t26?,30-/m0/s1
• InChIKey: JAZUJKVLSLQWQJ-WSXWNZDHSA-N
• XLogP: 7.56
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.89
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20698907) is (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CNC(CSC(C)(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is JAZUJKVLSLQWQJ-WSXWNZDHSA-N. The full InChI is InChI=1S/C33H48N2O3S2/c1-23-11-9-10-14-27(23)29-20-25(15-16-28(29)31(36)35-30(32(37)38)17-18-39-5)21-34-26(22-40-33(2,3)4)19-24-12-7-6-8-13-24/h9-11,14-16,20,24,26,30,34H,6-8,12-13,17-19,21-22H2,1-5H3,(H,35,36)(H,37,38)/t26?,30-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 584.89 g/mol, XLogP of 7.56, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(1-tert-butylsulfanyl-3-cyclohexylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20698907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).