(2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H47NO5S — CID 70225610

About (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70225610) has the molecular formula C33H47NO5S and a molecular weight of 569.81 g/mol. Its IUPAC name is (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 70225610
• Molecular Formula: C33H47NO5S
• Molecular Weight: 569.81 g/mol
• Exact Mass: 569.32
• IUPAC Name: (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCCCOC(C1CCCCC1)C(C)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C33H47NO5S/c1-5-6-19-38-31(26-13-8-7-9-14-26)24(3)39-22-25-16-17-28(29(21-25)27-15-11-10-12-23(27)2)32(35)34-30(33(36)37)18-20-40-4/h10-12,15-17,21,24,26,30-31H,5-9,13-14,18-20,22H2,1-4H3,(H,34,35)(H,36,37)/t24?,30-,31?/m0/s1
• InChIKey: FROBYQUFSCMPDU-PDKBHGNOSA-N
• XLogP: 7.27
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.81
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 70225610) is (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCOC(C1CCCCC1)C(C)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.

What is the InChIKey of (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is FROBYQUFSCMPDU-PDKBHGNOSA-N. The full InChI is InChI=1S/C33H47NO5S/c1-5-6-19-38-31(26-13-8-7-9-14-26)24(3)39-22-25-16-17-28(29(21-25)27-15-11-10-12-23(27)2)32(35)34-30(33(36)37)18-20-40-4/h10-12,15-17,21,24,26,30-31H,5-9,13-14,18-20,22H2,1-4H3,(H,34,35)(H,36,37)/t24?,30-,31?/m0/s1.

What are the key properties of (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 569.81 g/mol, XLogP of 7.27, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(1-butoxy-1-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70225610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).