(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C33H28N2O6 — CID 70249676

About (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70249676) has the molecular formula C33H28N2O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 70249676
• Molecular Formula: C33H28N2O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.19
• IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(c1ccc2c(c1)OCO2)C(O)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H28N2O6/c36-31(22-12-10-21(11-13-22)20-6-2-1-3-7-20)30(23-14-15-28-29(17-23)41-19-40-28)32(37)35-27(33(38)39)16-24-18-34-26-9-5-4-8-25(24)26/h1-15,17-18,27,30-31,34,36H,16,19H2,(H,35,37)(H,38,39)/t27-,30?,31?/m0/s1
• InChIKey: DMDPTEGPDSPZOL-OCHSWLLGSA-N
• XLogP: 5.19
• TPSA: 120.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 70249676) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(c1ccc2c(c1)OCO2)C(O)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is DMDPTEGPDSPZOL-OCHSWLLGSA-N. The full InChI is InChI=1S/C33H28N2O6/c36-31(22-12-10-21(11-13-22)20-6-2-1-3-7-20)30(23-14-15-28-29(17-23)41-19-40-28)32(37)35-27(33(38)39)16-24-18-34-26-9-5-4-8-25(24)26/h1-15,17-18,27,30-31,34,36H,16,19H2,(H,35,37)(H,38,39)/t27-,30?,31?/m0/s1.

What are the key properties of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 548.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-hydroxy-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70249676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).