(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

C12H27NO8 — CID 86617048

IUPAC(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
SMILESCC[C@H](C)[C@H](N)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO2.C6H14O6/c1-3-4(2)5(7)6(8)9;7-1-3(9)5(11)6(12)4(10)2-8/h4-5H,3,7H2,1-2H3,(H,8,9);3-12H,1-2H2/t4-,5-;3-,4-,5-,6-/m01/s1
InChIKeyQWGUZYUTQYVPAI-OUXXYQHMSA-N
MW313.35 g/mol
LogP-3.14
Rot. Bonds8

About (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol

(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol (PubChem CID 86617048) has the molecular formula C12H27NO8 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
PubChem CID86617048
Molecular FormulaC12H27NO8
Molecular Weight313.35 g/mol
Exact Mass313.17
IUPAC Name(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
SMILESCC[C@H](C)[C@H](N)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H13NO2.C6H14O6/c1-3-4(2)5(7)6(8)9;7-1-3(9)5(11)6(12)4(10)2-8/h4-5H,3,7H2,1-2H3,(H,8,9);3-12H,1-2H2/t4-,5-;3-,4-,5-,6-/m01/s1
InChIKeyQWGUZYUTQYVPAI-OUXXYQHMSA-N
XLogP-3.14
TPSA184.70 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.35
LogP ≤ 5-3.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol with MolForge

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Related Compounds

(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774
(2S,3S)-2-(15N)azanyl-3-methylpentanoic acid
CID 10678279
2-amino-3-hydroxybutanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174656695
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
2-amino-3-methylpentanoic acid;manganese
CID 175109832
2-amino-3-methylpentanoic acid;azane
CID 87185080
sodium (2S,3S)-2-amino-3-methylpentanoic acid
CID 71594993
2-amino-3-methylpentanoic acid;hydrochloride
CID 13000955
(2S,3S)-2-amino-3-methylpentanoic acid;2-methylbutan-1-ol
CID 90040731
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
lithium;(2S,3S)-2-amino-3-methylpentanoic acid;hydride
CID 173147542

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol (CID 86617048) is (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol is CC[C@H](C)[C@H](N)C(=O)O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
The InChIKey is QWGUZYUTQYVPAI-OUXXYQHMSA-N. The full InChI is InChI=1S/C6H13NO2.C6H14O6/c1-3-4(2)5(7)6(8)9;7-1-3(9)5(11)6(12)4(10)2-8/h4-5H,3,7H2,1-2H3,(H,8,9);3-12H,1-2H2/t4-,5-;3-,4-,5-,6-/m01/s1.
What are the key properties of (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol?
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol has a molecular weight of 313.35 g/mol, XLogP of -3.14, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 86617048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).