(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid

C15H30N6O6S — CID 87858310

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 87858310) has the molecular formula C15H30N6O6S and a molecular weight of 422.51 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 87858310
• Molecular Formula: C15H30N6O6S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.19
• IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
• SMILES: NCCCC[C@H](N)C(=O)O.N[C@@H](CS)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C6H9N3O2.C6H14N2O2.C3H7NO2S/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;4-2(1-7)3(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);2,7H,1,4H2,(H,5,6)/t2*5-;2-/m000/s1
• InChIKey: ZNDPOJBFSGDEGI-AEEDHIJKSA-N
• XLogP: -1.78
• TPSA: 244.66 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid (CID 87858310) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid is NCCCC[C@H](N)C(=O)O.N[C@@H](CS)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;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

The InChIKey is ZNDPOJBFSGDEGI-AEEDHIJKSA-N. The full InChI is InChI=1S/C6H9N3O2.C6H14N2O2.C3H7NO2S/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;4-2(1-7)3(5)6/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);2,7H,1,4H2,(H,5,6)/t2*5-;2-/m000/s1.

What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 422.51 g/mol, XLogP of -1.78, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 87858310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).