(2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C24H32FN3O4S — CID 100646826

About (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100646826) has the molecular formula C24H32FN3O4S and a molecular weight of 477.60 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• PubChem CID: 100646826
• Molecular Formula: C24H32FN3O4S
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.21
• IUPAC Name: (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
• SMILES: CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
• InChI: InChI=1S/C24H32FN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-11-8-7-9-12-19)23(29)17-28(33(4,31)32)21-14-10-13-20(25)15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30)/t18-,22+/m0/s1
• InChIKey: FZGTXWLUBYPHAP-PGRDOPGGSA-N
• XLogP: 3.31
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100646826) is (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

The InChIKey is FZGTXWLUBYPHAP-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H32FN3O4S/c1-5-18(3)26-24(30)22(6-2)27(16-19-11-8-7-9-12-19)23(29)17-28(33(4,31)32)21-14-10-13-20(25)15-21/h7-15,18,22H,5-6,16-17H2,1-4H3,(H,26,30)/t18-,22+/m0/s1.

What are the key properties of (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?

(2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 477.60 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100646826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).