2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol

C9H21NO8 — CID 174331247

IUPAC2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
SMILESCC(N)C(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C3H7NO2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(4)3(5)6/h3-12H,1-2H2;2H,4H2,1H3,(H,5,6)
InChIKeyGBFNOWZIYAOSNK-UHFFFAOYSA-N
MW271.27 g/mol
LogP-4.17
Rot. Bonds6

About 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol

2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol (PubChem CID 174331247) has the molecular formula C9H21NO8 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
PubChem CID174331247
Molecular FormulaC9H21NO8
Molecular Weight271.27 g/mol
Exact Mass271.13
IUPAC Name2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
SMILESCC(N)C(=O)O.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C3H7NO2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(4)3(5)6/h3-12H,1-2H2;2H,4H2,1H3,(H,5,6)
InChIKeyGBFNOWZIYAOSNK-UHFFFAOYSA-N
XLogP-4.17
TPSA184.70 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.27
LogP ≤ 5-4.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-hydroxybutanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174656695
(2S,3S)-2-amino-3-methylpentanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 86617048
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87421563
(2S,3S,4S)-2-amino-3,4,5-trihydroxypentanoic acid
CID 11126623
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080

Frequently Asked Questions

What is the IUPAC name of 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol?
The IUPAC name of 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol (CID 174331247) is 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol?
The canonical SMILES for 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol is CC(N)C(=O)O.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol?
The InChIKey is GBFNOWZIYAOSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6.C3H7NO2/c7-1-3(9)5(11)6(12)4(10)2-8;1-2(4)3(5)6/h3-12H,1-2H2;2H,4H2,1H3,(H,5,6).
What are the key properties of 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol?
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol has a molecular weight of 271.27 g/mol, XLogP of -4.17, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 174331247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).