(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid

C26H25ClN4O6 — CID 68820916

About (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid

(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid (PubChem CID 68820916) has the molecular formula C26H25ClN4O6 and a molecular weight of 524.96 g/mol. Its IUPAC name is (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
• PubChem CID: 68820916
• Molecular Formula: C26H25ClN4O6
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.15
• IUPAC Name: (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
• SMILES: O=C(CNc1ccccc1)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O
• InChI: InChI=1S/C26H25ClN4O6/c27-21-12-17(24(34)30-13-16-5-4-8-19(32)11-16)9-10-20(21)25(35)31-22(26(36)37)14-29-23(33)15-28-18-6-2-1-3-7-18/h1-12,22,28,32H,13-15H2,(H,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-/m0/s1
• InChIKey: LQOREEITILCUQY-QFIPXVFZSA-N
• XLogP: 2.39
• TPSA: 156.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid (CID 68820916) is (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid is O=C(CNc1ccccc1)NC[C@H](NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1Cl)C(=O)O.

What is the InChIKey of (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?

The InChIKey is LQOREEITILCUQY-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H25ClN4O6/c27-21-12-17(24(34)30-13-16-5-4-8-19(32)11-16)9-10-20(21)25(35)31-22(26(36)37)14-29-23(33)15-28-18-6-2-1-3-7-18/h1-12,22,28,32H,13-15H2,(H,29,33)(H,30,34)(H,31,35)(H,36,37)/t22-/m0/s1.

What are the key properties of (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid?

(2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid has a molecular weight of 524.96 g/mol, XLogP of 2.39, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2-anilinoacetyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 68820916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).