(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

C14H31N5O8 — CID 87110947

About (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (PubChem CID 87110947) has the molecular formula C14H31N5O8 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
• PubChem CID: 87110947
• Molecular Formula: C14H31N5O8
• Molecular Weight: 397.43 g/mol
• Exact Mass: 397.22
• IUPAC Name: (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/C6H14N2O2.C4H8N2O3.C4H9NO3/c7-4-2-1-3-5(8)6(9)10;5-2(4(8)9)1-3(6)7;1-2(6)3(5)4(7)8/h5H,1-4,7-8H2,(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9);2-3,6H,5H2,1H3,(H,7,8)/t5-;2-;2-,3+/m001/s1
• InChIKey: XAZKUSIEVUUJNH-RYORZASISA-N
• XLogP: -3.42
• TPSA: 279.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.43
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid (CID 87110947) is (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid.

What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is C[C@@H](O)[C@H](N)C(=O)O.NC(=O)C[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

The InChIKey is XAZKUSIEVUUJNH-RYORZASISA-N. The full InChI is InChI=1S/C6H14N2O2.C4H8N2O3.C4H9NO3/c7-4-2-1-3-5(8)6(9)10;5-2(4(8)9)1-3(6)7;1-2(6)3(5)4(7)8/h5H,1-4,7-8H2,(H,9,10);2H,1,5H2,(H2,6,7)(H,8,9);2-3,6H,5H2,1H3,(H,7,8)/t5-;2-;2-,3+/m001/s1.

What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid?

(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid has a molecular weight of 397.43 g/mol, XLogP of -3.42, 10 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid is sourced from PubChem (CID 87110947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).