(2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H45NO7S — CID 70226439

About (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70226439) has the molecular formula C32H45NO7S and a molecular weight of 587.78 g/mol. Its IUPAC name is (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70226439
• Molecular Formula: C32H45NO7S
• Molecular Weight: 587.78 g/mol
• Exact Mass: 587.29
• IUPAC Name: (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(COC(C)C(OCC(O)CO)C2CCCCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C32H45NO7S/c1-21-9-7-8-12-26(21)28-17-23(13-14-27(28)31(36)33-29(32(37)38)15-16-41-3)19-39-22(2)30(40-20-25(35)18-34)24-10-5-4-6-11-24/h7-9,12-14,17,22,24-25,29-30,34-35H,4-6,10-11,15-16,18-20H2,1-3H3,(H,33,36)(H,37,38)/t22?,25?,29-,30?/m0/s1
• InChIKey: SAVJWXLKQSOAEB-KJXUIIOPSA-N
• XLogP: 4.82
• TPSA: 125.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70226439) is (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COC(C)C(OCC(O)CO)C2CCCCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is SAVJWXLKQSOAEB-KJXUIIOPSA-N. The full InChI is InChI=1S/C32H45NO7S/c1-21-9-7-8-12-26(21)28-17-23(13-14-27(28)31(36)33-29(32(37)38)15-16-41-3)19-39-22(2)30(40-20-25(35)18-34)24-10-5-4-6-11-24/h7-9,12-14,17,22,24-25,29-30,34-35H,4-6,10-11,15-16,18-20H2,1-3H3,(H,33,36)(H,37,38)/t22?,25?,29-,30?/m0/s1.

What are the key properties of (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 587.78 g/mol, XLogP of 4.82, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[1-cyclohexyl-1-(2,3-dihydroxypropoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).