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

C27H26N4O6 — CID 56653384

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

(2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56653384) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• PubChem CID: 56653384
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: (2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
• SMILES: CCOc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1
• InChI: InChI=1S/C27H26N4O6/c1-2-37-20-13-9-18(10-14-20)25(33)28-19-11-7-17(8-12-19)24(32)22(27(35)36)15-16-31-26(34)21-5-3-4-6-23(21)29-30-31/h3-14,22,24,32H,2,15-16H2,1H3,(H,28,33)(H,35,36)/t22-,24+/m0/s1
• InChIKey: BJNRSLIJIXOQJV-LADGPHEKSA-N
• XLogP: 3.27
• TPSA: 143.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56653384) is (2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

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

The canonical SMILES for (2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is CCOc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1.

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

The InChIKey is BJNRSLIJIXOQJV-LADGPHEKSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-2-37-20-13-9-18(10-14-20)25(33)28-19-11-7-17(8-12-19)24(32)22(27(35)36)15-16-31-26(34)21-5-3-4-6-23(21)29-30-31/h3-14,22,24,32H,2,15-16H2,1H3,(H,28,33)(H,35,36)/t22-,24+/m0/s1.

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

(2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 502.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(S)-[4-[(4-ethoxybenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56653384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).