4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide

C14H27NO7 — CID 20683782

IUPAC4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1
InChIInChI=1S/C14H27NO7/c1-7(2)5-15-13(21)14(3)4-8(17)10(19)12(22-14)11(20)9(18)6-16/h7-12,16-20H,4-6H2,1-3H3,(H,15,21)
InChIKeyHAXGRZKRBILNAV-UHFFFAOYSA-N
MW321.37 g/mol
LogP-2.26
Rot. Bonds6

About 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide

4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide (PubChem CID 20683782) has the molecular formula C14H27NO7 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide
PubChem CID20683782
Molecular FormulaC14H27NO7
Molecular Weight321.37 g/mol
Exact Mass321.18
IUPAC Name4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide
SMILESCC(C)CNC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1
InChIInChI=1S/C14H27NO7/c1-7(2)5-15-13(21)14(3)4-8(17)10(19)12(22-14)11(20)9(18)6-16/h7-12,16-20H,4-6H2,1-3H3,(H,15,21)
InChIKeyHAXGRZKRBILNAV-UHFFFAOYSA-N
XLogP-2.26
TPSA139.48 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.37
LogP ≤ 5-2.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44335204
(2R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44335507
(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44354543
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 44354845
(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-6-(hydroxymethyl)oxane-2-carboxamide
CID 118719328
beta-d-mannopyranosyl-N-dodecylhexadecanamide
CID 129847256
(2R)-4-(acetamidomethyl)-2,3-difluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 173929775
(2S,4S,5R,6R)-2,4-dihydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1S,2R)-1,2,3-trihydroxy-2-methylpropyl]oxane-2-carboxylic acid
CID 90783611
(2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 91323839
N-2-ethylhexyl-d-gluconamide
CID 129728037
(2R,4R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 138966654
4-hydroxy-2,5-dimethyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide
CID 20683790

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide?
The IUPAC name of 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide (CID 20683782) is 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide?
The canonical SMILES for 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide is CC(C)CNC(=O)C1(C)CC(O)C(O)C(C(O)C(O)CO)O1.
What is the InChIKey of 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide?
The InChIKey is HAXGRZKRBILNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO7/c1-7(2)5-15-13(21)14(3)4-8(17)10(19)12(22-14)11(20)9(18)6-16/h7-12,16-20H,4-6H2,1-3H3,(H,15,21).
What are the key properties of 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide?
4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide has a molecular weight of 321.37 g/mol, XLogP of -2.26, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-methyl-N-(2-methylpropyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxamide is sourced from PubChem (CID 20683782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).