(2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid

C11H26NO12P — CID 87244802

About (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid

(2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid (PubChem CID 87244802) has the molecular formula C11H26NO12P and a molecular weight of 395.30 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
• PubChem CID: 87244802
• Molecular Formula: C11H26NO12P
• Molecular Weight: 395.30 g/mol
• Exact Mass: 395.12
• IUPAC Name: (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
• SMILES: CC(C)[C@H](N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)O
• InChI: InChI=1S/C6H12O6.C5H11NO2.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-3(2)4(6)5(7)8;1-5(2,3)4/h1,3-6,8-12H,2H2;3-4H,6H2,1-2H3,(H,7,8);(H3,1,2,3,4)/t3-,4+,5+,6+;4-;/m00./s1
• InChIKey: IWMLCRLRHUDLES-GDLJQJATSA-N
• XLogP: -4.25
• TPSA: 259.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.30
LogP ≤ 5	-4.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?

The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid (CID 87244802) is (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid.

What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?

The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid is CC(C)[C@H](N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=P(O)(O)O.

What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?

The InChIKey is IWMLCRLRHUDLES-GDLJQJATSA-N. The full InChI is InChI=1S/C6H12O6.C5H11NO2.H3O4P/c7-1-3(9)5(11)6(12)4(10)2-8;1-3(2)4(6)5(7)8;1-5(2,3)4/h1,3-6,8-12H,2H2;3-4H,6H2,1-2H3,(H,7,8);(H3,1,2,3,4)/t3-,4+,5+,6+;4-;/m00./s1.

What are the key properties of (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid?

(2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid has a molecular weight of 395.30 g/mol, XLogP of -4.25, 7 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-methylbutanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid is sourced from PubChem (CID 87244802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).