(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid

C24H49N7O8 — CID 160908461

About (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 160908461) has the molecular formula C24H49N7O8 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 160908461
• Molecular Formula: C24H49N7O8
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.36
• IUPAC Name: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid
• SMILES: CC(C)C[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C6H9N3O2.C6H14N2O2.2C6H13NO2/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9)/t3*5-;4-,5-/m0000/s1
• InChIKey: SQLMYDKRKCXHFW-MWAZOSMHSA-N
• XLogP: -0.22
• TPSA: 307.98 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid (CID 160908461) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

The canonical SMILES for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid is CC(C)C[C@H](N)C(=O)O.CC[C@H](C)[C@H](N)C(=O)O.NCCCC[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)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

The InChIKey is SQLMYDKRKCXHFW-MWAZOSMHSA-N. The full InChI is InChI=1S/C6H9N3O2.C6H14N2O2.2C6H13NO2/c7-5(6(10)11)1-4-2-8-3-9-4;7-4-2-1-3-5(8)6(9)10;1-4(2)3-5(7)6(8)9;1-3-4(2)5(7)6(8)9/h2-3,5H,1,7H2,(H,8,9)(H,10,11);5H,1-4,7-8H2,(H,9,10);2*4-5H,3,7H2,1-2H3,(H,8,9)/t3*5-;4-,5-/m0000/s1.

What are the key properties of (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid?

(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 563.70 g/mol, XLogP of -0.22, 14 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;(2S)-2-amino-4-methylpentanoic acid;(2S,3S)-2-amino-3-methylpentanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 160908461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).