(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C24H26N4O4 — CID 160551950

About (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 160551950) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• PubChem CID: 160551950
• Molecular Formula: C24H26N4O4
• Molecular Weight: 434.50 g/mol
• Exact Mass: 434.20
• IUPAC Name: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES: C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C13H14N2O2.C11H12N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h2-5,7,11,14-15H,6H2,1H3,(H,16,17);1-4,6,9,13H,5,12H2,(H,14,15)/t7-,11-;9-/m00/s1
• InChIKey: QYEPYNWNCCNJFL-ZMJPEUQVSA-N
• XLogP: 2.95
• TPSA: 144.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.50
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 160551950) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

The InChIKey is QYEPYNWNCCNJFL-ZMJPEUQVSA-N. The full InChI is InChI=1S/C13H14N2O2.C11H12N2O2/c1-7-12-9(6-11(14-7)13(16)17)8-4-2-3-5-10(8)15-12;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h2-5,7,11,14-15H,6H2,1H3,(H,16,17);1-4,6,9,13H,5,12H2,(H,14,15)/t7-,11-;9-/m00/s1.

What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 434.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 160551950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).