(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C29H31N5O6 — CID 53350169

About (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 53350169) has the molecular formula C29H31N5O6 and a molecular weight of 545.60 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 53350169
• Molecular Formula: C29H31N5O6
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.23
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C29H31N5O6/c1-19(29(39)40)30-27(37)24(16-20-8-4-2-5-9-20)32-28(38)25(18-35)31-26(36)17-21-12-14-23(15-13-21)34-33-22-10-6-3-7-11-22/h2-15,19,24-25,35H,16-18H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,39,40)/b34-33+/t19-,24-,25-/m0/s1
• InChIKey: PUERLLUQQYNLJS-PFYBPZRQSA-N
• XLogP: 2.44
• TPSA: 169.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 53350169) is (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is PUERLLUQQYNLJS-PFYBPZRQSA-N. The full InChI is InChI=1S/C29H31N5O6/c1-19(29(39)40)30-27(37)24(16-20-8-4-2-5-9-20)32-28(38)25(18-35)31-26(36)17-21-12-14-23(15-13-21)34-33-22-10-6-3-7-11-22/h2-15,19,24-25,35H,16-18H2,1H3,(H,30,37)(H,31,36)(H,32,38)(H,39,40)/b34-33+/t19-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 545.60 g/mol, XLogP of 2.44, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 53350169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).