2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

C11H24N2O7 — CID 87253984

IUPAC2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESNCCCCC(N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H14N2O2.C5H10O5/c7-4-2-1-3-5(8)6(9)10;6-1-3(8)5(10)4(9)2-7/h5H,1-4,7-8H2,(H,9,10);1,3-5,7-10H,2H2/t;3-,4+,5+/m.0/s1
InChIKeyGBWARTHIRIVTNI-KYWOWLQSSA-N
MW296.32 g/mol
LogP-3.21
Rot. Bonds9

About 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal

2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (PubChem CID 87253984) has the molecular formula C11H24N2O7 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
PubChem CID87253984
Molecular FormulaC11H24N2O7
Molecular Weight296.32 g/mol
Exact Mass296.16
IUPAC Name2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
SMILESNCCCCC(N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C6H14N2O2.C5H10O5/c7-4-2-1-3-5(8)6(9)10;6-1-3(8)5(10)4(9)2-7/h5H,1-4,7-8H2,(H,9,10);1,3-5,7-10H,2H2/t;3-,4+,5+/m.0/s1
InChIKeyGBWARTHIRIVTNI-KYWOWLQSSA-N
XLogP-3.21
TPSA187.33 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.32
LogP ≤ 5-3.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
CID 174455845
2,6-diamino-5-hydroxyhexanoic acid;2,3,4,5,6-pentahydroxyhexanal
CID 175432317
(2S)-2-amino-3-hydroxypropanoic acid;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 88548020
2-aminopentanedioic acid;hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanal
CID 174545253
calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
CID 175326642
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
acetaldehyde;(2S)-2,6-diaminohexanoic acid
CID 87191323
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91005369
2,13-diaminotridecanoic acid
CID 141414897
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
2,6-diaminohexanoic acid;titanium
CID 174642581
CID 158432126
CID 158432126

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal (CID 87253984) is 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is NCCCCC(N)C(=O)O.O=C[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
The InChIKey is GBWARTHIRIVTNI-KYWOWLQSSA-N. The full InChI is InChI=1S/C6H14N2O2.C5H10O5/c7-4-2-1-3-5(8)6(9)10;6-1-3(8)5(10)4(9)2-7/h5H,1-4,7-8H2,(H,9,10);1,3-5,7-10H,2H2/t;3-,4+,5+/m.0/s1.
What are the key properties of 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal?
2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal has a molecular weight of 296.32 g/mol, XLogP of -3.21, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 87253984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).