6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate

C12H22NO12- — CID 159140074

IUPAC6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate
SMILESNCC(O)C(O)C(O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C6H15NO5.C6H8O7/c7-1-3(9)5(11)6(12)4(10)2-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-12H,1-2,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1
InChIKeyKHZIAEJEPMRGDL-UHFFFAOYSA-M
MW372.30 g/mol
LogP-6.20
Rot. Bonds10

About 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate

6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate (PubChem CID 159140074) has the molecular formula C12H22NO12- and a molecular weight of 372.30 g/mol. Its IUPAC name is 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate.

Molecular Properties

Compound Name6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate
PubChem CID159140074
Molecular FormulaC12H22NO12-
Molecular Weight372.30 g/mol
Exact Mass372.11
IUPAC Name6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate
SMILESNCC(O)C(O)C(O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C6H15NO5.C6H8O7/c7-1-3(9)5(11)6(12)4(10)2-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-12H,1-2,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1
InChIKeyKHZIAEJEPMRGDL-UHFFFAOYSA-M
XLogP-6.20
TPSA262.13 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500372.30
LogP ≤ 5-6.20
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate with MolForge

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Related Compounds

copper bis(2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate)
CID 159582063
(2R,3S,4S,5R)-6-aminohexane-1,2,3,4,5-pentol
CID 22863347
tris(2-hydroxy-2-[2-oxo-2-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioate);bis(iron(3+))
CID 173084170
potassium;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;phosphane
CID 172750704
(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 87972607
acetic acid;(2R,3S,4R)-5-aminopentane-1,2,3,4-tetrol
CID 46915821
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238
tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
magnesium;(2R,3R,4R,5S)-6-aminohexane-1,2,3,4,5-pentol;hydride
CID 173212793
sodium;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;hydrogen carbonate
CID 86586928
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);tris((3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one)
CID 173360167

Frequently Asked Questions

What is the IUPAC name of 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate?
The IUPAC name of 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate (CID 159140074) is 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate.
What is the SMILES notation for 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate?
The canonical SMILES for 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate is NCC(O)C(O)C(O)C(O)CO.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].
What is the InChIKey of 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate?
The InChIKey is KHZIAEJEPMRGDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H15NO5.C6H8O7/c7-1-3(9)5(11)6(12)4(10)2-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-6,8-12H,1-2,7H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/p-1.
What are the key properties of 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate?
6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate has a molecular weight of 372.30 g/mol, XLogP of -6.20, 10 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexane-1,2,3,4,5-pentol;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate is sourced from PubChem (CID 159140074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).