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

C17H35NO16 — CID 174545253

IUPAC2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
SMILESNC(CCC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C6H12O6.C5H9NO4/c2*7-1-3(9)5(11)6(12)4(10)2-8;6-3(5(9)10)1-2-4(7)8/h3-12H,1-2H2;1,3-6,8-12H,2H2;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyVJVGXPBOWZMIJF-UHFFFAOYSA-N
MW509.46 g/mol
LogP-7.70
Rot. Bonds14

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

2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal (PubChem CID 174545253) has the molecular formula C17H35NO16 and a molecular weight of 509.46 g/mol. Its IUPAC name is 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
PubChem CID174545253
Molecular FormulaC17H35NO16
Molecular Weight509.46 g/mol
Exact Mass509.20
IUPAC Name2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
SMILESNC(CCC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H14O6.C6H12O6.C5H9NO4/c2*7-1-3(9)5(11)6(12)4(10)2-8;6-3(5(9)10)1-2-4(7)8/h3-12H,1-2H2;1,3-6,8-12H,2H2;3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyVJVGXPBOWZMIJF-UHFFFAOYSA-N
XLogP-7.70
TPSA340.22 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500509.46
LogP ≤ 5-7.70
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal with MolForge

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Related Compounds

(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88548020
2,6-diamino-5-hydroxyhexanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175432317
2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
CID 174455845
2-amino-4-methylpentanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87866111
2-aminoacetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87367156
2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87253984
butanoic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 157169982
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160666361
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propanedioic acid
CID 157232037
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161465401
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 174692791
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal (CID 174545253) is 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal is NC(CCC(=O)O)C(=O)O.O=CC(O)C(O)C(O)C(O)CO.OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is VJVGXPBOWZMIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6.C6H12O6.C5H9NO4/c2*7-1-3(9)5(11)6(12)4(10)2-8;6-3(5(9)10)1-2-4(7)8/h3-12H,1-2H2;1,3-6,8-12H,2H2;3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal?
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 509.46 g/mol, XLogP of -7.70, 14 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 174545253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).