(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid

C10H19N4O8P — CID 68817675

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid (PubChem CID 68817675) has the molecular formula C10H19N4O8P and a molecular weight of 354.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid
• PubChem CID: 68817675
• Molecular Formula: C10H19N4O8P
• Molecular Weight: 354.26 g/mol
• Exact Mass: 354.09
• IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid
• SMILES: C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C6H9N3O2.C4H10NO6P/c7-5(6(10)11)1-4-2-8-3-9-4;1-2(3(5)4(6)7)11-12(8,9)10/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t5-;2-,3+/m01/s1
• InChIKey: KQNAYWDUVNZGNZ-AUZZILAKSA-N
• XLogP: -1.74
• TPSA: 222.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	354.26
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid?

The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid (CID 68817675) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid.

What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid?

The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid is C[C@@H](OP(=O)(O)O)[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid?

The InChIKey is KQNAYWDUVNZGNZ-AUZZILAKSA-N. The full InChI is InChI=1S/C6H9N3O2.C4H10NO6P/c7-5(6(10)11)1-4-2-8-3-9-4;1-2(3(5)4(6)7)11-12(8,9)10/h2-3,5H,1,7H2,(H,8,9)(H,10,11);2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t5-;2-,3+/m01/s1.

What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid?

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid has a molecular weight of 354.26 g/mol, XLogP of -1.74, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S,3R)-2-amino-3-phosphonooxybutanoic acid is sourced from PubChem (CID 68817675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).