(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

C25H33FN2O2S — CID 100709385

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (PubChem CID 100709385) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
• PubChem CID: 100709385
• Molecular Formula: C25H33FN2O2S
• Molecular Weight: 444.62 g/mol
• Exact Mass: 444.22
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1
• InChI: InChI=1S/C25H33FN2O2S/c1-5-19(4)27-25(30)23(6-2)28(17-20-9-11-21(26)12-10-20)24(29)15-16-31-22-13-7-18(3)8-14-22/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1
• InChIKey: GMMJALIYCJNFOY-CVDCTZTESA-N
• XLogP: 5.34
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.62
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide (CID 100709385) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CCSc1ccc(C)cc1.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?

The InChIKey is GMMJALIYCJNFOY-CVDCTZTESA-N. The full InChI is InChI=1S/C25H33FN2O2S/c1-5-19(4)27-25(30)23(6-2)28(17-20-9-11-21(26)12-10-20)24(29)15-16-31-22-13-7-18(3)8-14-22/h7-14,19,23H,5-6,15-17H2,1-4H3,(H,27,30)/t19-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide has a molecular weight of 444.62 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide is sourced from PubChem (CID 100709385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).