(2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C31H37NO5S — CID 59949204

About (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59949204) has the molecular formula C31H37NO5S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 59949204
• Molecular Formula: C31H37NO5S
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.24
• IUPAC Name: (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(COCc2ccc(C3CCCCC3)o2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C31H37NO5S/c1-21-8-6-7-11-25(21)27-18-22(12-14-26(27)30(33)32-28(31(34)35)16-17-38-2)19-36-20-24-13-15-29(37-24)23-9-4-3-5-10-23/h6-8,11-15,18,23,28H,3-5,9-10,16-17,19-20H2,1-2H3,(H,32,33)(H,34,35)/t28-/m0/s1
• InChIKey: CGCKPLVEIXRVSA-NDEPHWFRSA-N
• XLogP: 6.96
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59949204) is (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COCc2ccc(C3CCCCC3)o2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is CGCKPLVEIXRVSA-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37NO5S/c1-21-8-6-7-11-25(21)27-18-22(12-14-26(27)30(33)32-28(31(34)35)16-17-38-2)19-36-20-24-13-15-29(37-24)23-9-4-3-5-10-23/h6-8,11-15,18,23,28H,3-5,9-10,16-17,19-20H2,1-2H3,(H,32,33)(H,34,35)/t28-/m0/s1.

What are the key properties of (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 535.71 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(5-cyclohexylfuran-2-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59949204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).