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

C27H33N7O8 — CID 53348675

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

(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid (PubChem CID 53348675) has the molecular formula C27H33N7O8 and a molecular weight of 583.60 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 53348675
• Molecular Formula: C27H33N7O8
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.24
• IUPAC Name: (2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C27H33N7O8/c1-16(25(39)29-14-24(38)31-17(2)26(40)32-21(15-35)27(41)42)30-23(37)13-28-22(36)12-18-8-10-20(11-9-18)34-33-19-6-4-3-5-7-19/h3-11,16-17,21,35H,12-15H2,1-2H3,(H,28,36)(H,29,39)(H,30,37)(H,31,38)(H,32,40)(H,41,42)/b34-33+/t16-,17-,21-/m0/s1
• InChIKey: WHUKSCFPHBNTNJ-QFEOONILSA-N
• XLogP: -0.55
• TPSA: 227.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid (CID 53348675) is (2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid.

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

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

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

The InChIKey is WHUKSCFPHBNTNJ-QFEOONILSA-N. The full InChI is InChI=1S/C27H33N7O8/c1-16(25(39)29-14-24(38)31-17(2)26(40)32-21(15-35)27(41)42)30-23(37)13-28-22(36)12-18-8-10-20(11-9-18)34-33-19-6-4-3-5-7-19/h3-11,16-17,21,35H,12-15H2,1-2H3,(H,28,36)(H,29,39)(H,30,37)(H,31,38)(H,32,40)(H,41,42)/b34-33+/t16-,17-,21-/m0/s1.

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

(2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 583.60 g/mol, XLogP of -0.55, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-hydroxy-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 53348675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).