2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid

C12H24N2O7 — CID 155355915

IUPAC2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
SMILESNC(CCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-8-10(17)9(16)7(5-15)21-12(8)20/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)/t6?,7-,8-,9-,10-,12-/m1/s1
InChIKeyIGBBBLSQXFDCHI-GNCPGTOCSA-N
MW308.33 g/mol
LogP-3.04
Rot. Bonds8

About 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid

2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid (PubChem CID 155355915) has the molecular formula C12H24N2O7 and a molecular weight of 308.33 g/mol. Its IUPAC name is 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
PubChem CID155355915
Molecular FormulaC12H24N2O7
Molecular Weight308.33 g/mol
Exact Mass308.16
IUPAC Name2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
SMILESNC(CCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(=O)O
InChIInChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-8-10(17)9(16)7(5-15)21-12(8)20/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)/t6?,7-,8-,9-,10-,12-/m1/s1
InChIKeyIGBBBLSQXFDCHI-GNCPGTOCSA-N
XLogP-3.04
TPSA165.50 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.33
LogP ≤ 5-3.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid with MolForge

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Related Compounds

2-amino-6-[[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid
CID 155665651
3-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propane-1-sulfonic acid
CID 59771520
(3R,4R,5S,6R)-3-(hexylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 140974837
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 171784599
methyl 4-[[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoate
CID 174365508
2-amino-3-hydroxypropanoic acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175012918
2-amino-6-(cyclopropylamino)hexanoic acid
CID 67330601
(2R,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(propylamino)oxane-2,4,5-triol
CID 57353518
(2S)-4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-amino-4,4-difluorobutanoic acid
CID 57411432
(3R,4R,5R)-3-(aminomethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 126608918
2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 142648969
5-oxo-2-(propan-2-ylamino)-5-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]pentanoic acid
CID 20793793

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid?
The IUPAC name of 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid (CID 155355915) is 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid.
What is the SMILES notation for 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid?
The canonical SMILES for 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid is NC(CCCCN[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)C(=O)O.
What is the InChIKey of 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid?
The InChIKey is IGBBBLSQXFDCHI-GNCPGTOCSA-N. The full InChI is InChI=1S/C12H24N2O7/c13-6(11(18)19)3-1-2-4-14-8-10(17)9(16)7(5-15)21-12(8)20/h6-10,12,14-17,20H,1-5,13H2,(H,18,19)/t6?,7-,8-,9-,10-,12-/m1/s1.
What are the key properties of 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid?
2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid has a molecular weight of 308.33 g/mol, XLogP of -3.04, 8 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexanoic acid is sourced from PubChem (CID 155355915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).