(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid

C12H24N2O8 — CID 91005369

IUPAC(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
SMILESNCCCC[C@@H](N)C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24N2O8/c13-4-2-1-3-6(14)12(21)22-10(11(19)20)9(18)8(17)7(16)5-15/h6-10,15-18H,1-5,13-14H2,(H,19,20)/t6-,7-,8-,9+,10-/m1/s1
InChIKeyOWJIODRFXHOQFE-GRDBIXFFSA-N
MW324.33 g/mol
LogP-3.49
Rot. Bonds11

About (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid

(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid (PubChem CID 91005369) has the molecular formula C12H24N2O8 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
PubChem CID91005369
Molecular FormulaC12H24N2O8
Molecular Weight324.33 g/mol
Exact Mass324.15
IUPAC Name(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
SMILESNCCCC[C@@H](N)C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H24N2O8/c13-4-2-1-3-6(14)12(21)22-10(11(19)20)9(18)8(17)7(16)5-15/h6-10,15-18H,1-5,13-14H2,(H,19,20)/t6-,7-,8-,9+,10-/m1/s1
InChIKeyOWJIODRFXHOQFE-GRDBIXFFSA-N
XLogP-3.49
TPSA196.56 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.33
LogP ≤ 5-3.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(2-aminobutanoyloxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87662117
2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanal);hydrochloride
CID 174455845
2,6-diaminohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 87253984
calcium;2,6-diaminohexanoic acid;bis(2,3,4,5,6-pentahydroxyhexanoate);hydrochloride
CID 175326642
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87421563
2,6-diaminohexanoic acid;titanium
CID 174642581
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid (CID 91005369) is (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid is NCCCC[C@@H](N)C(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid?
The InChIKey is OWJIODRFXHOQFE-GRDBIXFFSA-N. The full InChI is InChI=1S/C12H24N2O8/c13-4-2-1-3-6(14)12(21)22-10(11(19)20)9(18)8(17)7(16)5-15/h6-10,15-18H,1-5,13-14H2,(H,19,20)/t6-,7-,8-,9+,10-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid?
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid has a molecular weight of 324.33 g/mol, XLogP of -3.49, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid is sourced from PubChem (CID 91005369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).