(2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C26H22F2N4O5 — CID 66714751

About (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66714751) has the molecular formula C26H22F2N4O5 and a molecular weight of 508.48 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 66714751
• Molecular Formula: C26H22F2N4O5
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.16
• IUPAC Name: (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• SMILES: Cc1ccc(C(=O)Nc2ccc(C(O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)c(F)c1F
• InChI: InChI=1S/C26H22F2N4O5/c1-14-6-11-18(22(28)21(14)27)24(34)29-16-9-7-15(8-10-16)23(33)19(26(36)37)12-13-32-25(35)17-4-2-3-5-20(17)30-31-32/h2-11,19,23,33H,12-13H2,1H3,(H,29,34)(H,36,37)/t19-,23?/m0/s1
• InChIKey: YLBQUFKRYMZSGZ-HSTJUUNISA-N
• XLogP: 3.45
• TPSA: 134.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66714751) is (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc(C(=O)Nc2ccc(C(O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)c(F)c1F.

What is the InChIKey of (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

The InChIKey is YLBQUFKRYMZSGZ-HSTJUUNISA-N. The full InChI is InChI=1S/C26H22F2N4O5/c1-14-6-11-18(22(28)21(14)27)24(34)29-16-9-7-15(8-10-16)23(33)19(26(36)37)12-13-32-25(35)17-4-2-3-5-20(17)30-31-32/h2-11,19,23,33H,12-13H2,1H3,(H,29,34)(H,36,37)/t19-,23?/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?

(2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 508.48 g/mol, XLogP of 3.45, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,3-difluoro-4-methylbenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66714751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).