(2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid

C28H26N4O5 — CID 141210279

About (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid (PubChem CID 141210279) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
• PubChem CID: 141210279
• Molecular Formula: C28H26N4O5
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.19
• IUPAC Name: (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)n1cc2nc3ccccc3c-2cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C28H26N4O5/c1-28(2,3)37-27(36)32-15-23-19(18-9-5-7-11-21(18)30-23)13-24(32)25(33)31-22(26(34)35)12-16-14-29-20-10-6-4-8-17(16)20/h4-11,13-15,22,29H,12H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1
• InChIKey: OSFWKBRIXKWNQO-QFIPXVFZSA-N
• XLogP: 4.83
• TPSA: 126.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid (CID 141210279) is (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)n1cc2nc3ccccc3c-2cc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?

The InChIKey is OSFWKBRIXKWNQO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-28(2,3)37-27(36)32-15-23-19(18-9-5-7-11-21(18)30-23)13-24(32)25(33)31-22(26(34)35)12-16-14-29-20-10-6-4-8-17(16)20/h4-11,13-15,22,29H,12H2,1-3H3,(H,31,33)(H,34,35)/t22-/m0/s1.

What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid?

(2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid has a molecular weight of 498.54 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 141210279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).