(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid

C22H23N5O8 — CID 160951159

About (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid (PubChem CID 160951159) has the molecular formula C22H23N5O8 and a molecular weight of 485.45 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
• PubChem CID: 160951159
• Molecular Formula: C22H23N5O8
• Molecular Weight: 485.45 g/mol
• Exact Mass: 485.15
• IUPAC Name: (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
• SMILES: N[C@@H](Cc1c[nH]c2ccc(O)c([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
• InChI: InChI=1S/C11H11N3O5.C11H12N2O3/c12-6(11(16)17)3-5-4-13-7-1-2-8(15)10(9(5)7)14(18)19;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4,6,13,15H,3,12H2,(H,16,17);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t6-;9-/m00/s1
• InChIKey: SVTXSZCMYVAQDK-YUASXZRGSA-N
• XLogP: 1.56
• TPSA: 241.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.45
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid (CID 160951159) is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccc(O)c([N+](=O)[O-])c12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?

The InChIKey is SVTXSZCMYVAQDK-YUASXZRGSA-N. The full InChI is InChI=1S/C11H11N3O5.C11H12N2O3/c12-6(11(16)17)3-5-4-13-7-1-2-8(15)10(9(5)7)14(18)19;12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4,6,13,15H,3,12H2,(H,16,17);1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t6-;9-/m00/s1.

What are the key properties of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid?

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid has a molecular weight of 485.45 g/mol, XLogP of 1.56, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 160951159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).