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

C31H35N5O7 — CID 53348770

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

(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 53348770) has the molecular formula C31H35N5O7 and a molecular weight of 589.65 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 53348770
• Molecular Formula: C31H35N5O7
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.25
• IUPAC Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)O
• InChI: InChI=1S/C31H35N5O7/c1-19(2)28(31(42)43)34-30(41)26(18-37)33-29(40)25(16-20-10-14-24(38)15-11-20)32-27(39)17-21-8-12-23(13-9-21)36-35-22-6-4-3-5-7-22/h3-15,19,25-26,28,37-38H,16-18H2,1-2H3,(H,32,39)(H,33,40)(H,34,41)(H,42,43)/b36-35+/t25-,26-,28-/m0/s1
• InChIKey: RZDYVQXKLGOTRI-NEOORCFWSA-N
• XLogP: 2.78
• TPSA: 189.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 53348770) is (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is RZDYVQXKLGOTRI-NEOORCFWSA-N. The full InChI is InChI=1S/C31H35N5O7/c1-19(2)28(31(42)43)34-30(41)26(18-37)33-29(40)25(16-20-10-14-24(38)15-11-20)32-27(39)17-21-8-12-23(13-9-21)36-35-22-6-4-3-5-7-22/h3-15,19,25-26,28,37-38H,16-18H2,1-2H3,(H,32,39)(H,33,40)(H,34,41)(H,42,43)/b36-35+/t25-,26-,28-/m0/s1.

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

(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 589.65 g/mol, XLogP of 2.78, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[2-(4-phenyldiazenylphenyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 53348770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).