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

C25H24N4O5 — CID 20640778

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

(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 20640778) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 20640778
• Molecular Formula: C25H24N4O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.17
• IUPAC Name: (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: Cn1cncc1CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H24N4O5/c1-29-13-26-12-17(29)10-19(15-6-7-22-23(9-15)34-14-33-22)24(30)28-21(25(31)32)8-16-11-27-20-5-3-2-4-18(16)20/h2-7,9,11-13,19,21,27H,8,10,14H2,1H3,(H,28,30)(H,31,32)/t19?,21-/m0/s1
• InChIKey: JDFYXMXLNPODCC-QWAKEFERSA-N
• XLogP: 2.77
• TPSA: 118.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 20640778) is (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

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

The canonical SMILES for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cn1cncc1CC(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc2c(c1)OCO2.

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

The InChIKey is JDFYXMXLNPODCC-QWAKEFERSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-29-13-26-12-17(29)10-19(15-6-7-22-23(9-15)34-14-33-22)24(30)28-21(25(31)32)8-16-11-27-20-5-3-2-4-18(16)20/h2-7,9,11-13,19,21,27H,8,10,14H2,1H3,(H,28,30)(H,31,32)/t19?,21-/m0/s1.

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

(2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 460.49 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 20640778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).