3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide

C12H23NO6 — CID 154101083

IUPAC3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide
SMILESC[C@H]1OC(C)(O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)CC(C)(C)O
InChIInChI=1S/C12H23NO6/c1-6-8(13-7(14)5-11(2,3)17)9(15)10(16)12(4,18)19-6/h6,8-10,15-18H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,12?/m1/s1
InChIKeyMFDNHCCJHPDAQX-LMHBNGPFSA-N
MW277.32 g/mol
LogP-1.52
Rot. Bonds3

About 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide

3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide (PubChem CID 154101083) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide.

Molecular Properties

Compound Name3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide
PubChem CID154101083
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC Name3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide
SMILESC[C@H]1OC(C)(O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)CC(C)(C)O
InChIInChI=1S/C12H23NO6/c1-6-8(13-7(14)5-11(2,3)17)9(15)10(16)12(4,18)19-6/h6,8-10,15-18H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,12?/m1/s1
InChIKeyMFDNHCCJHPDAQX-LMHBNGPFSA-N
XLogP-1.52
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-1.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide with MolForge

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Related Compounds

N-[(3S,6R)-4,6-dihydroxy-5-methoxy-2-methyloxan-3-yl]-3-hydroxy-3-methylbutanamide
CID 46780463
2,4-dimethyloxetane-2,3-diol
CID 142770026
[(2S,3S,4R,5R,6S)-5-acetamido-3,4-dihydroxy-2-methoxy-6-methyloxan-2-yl]methanesulfonic acid
CID 24809324
N-[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-phenylmethoxyoxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-methoxy-2-methyl-4-phenylmethoxyoxan-3-yl]-3-hydroxy-3-methylbutanamide
CID 16751016
(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
N-[(2S,3R,4R,5S,6S)-6-fluoro-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70679361
N-[(1R,2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-2-yl]-3,3,3-trifluoropropanamide
CID 129015431
(2S,4S,5S)-6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol
CID 118591755
6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
CID 162165595
tert-butyl N-[(2R,3R,4R,5R)-4,5-dihydroxy-2-methyl-6-oxooxan-3-yl]carbamate
CID 130763656
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]butanamide
CID 76510956
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-methoxy-3-methylbutanamide
CID 103021218

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide?
The IUPAC name of 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide (CID 154101083) is 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide.
What is the SMILES notation for 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide?
The canonical SMILES for 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide is C[C@H]1OC(C)(O)[C@H](O)[C@@H](O)[C@@H]1NC(=O)CC(C)(C)O.
What is the InChIKey of 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide?
The InChIKey is MFDNHCCJHPDAQX-LMHBNGPFSA-N. The full InChI is InChI=1S/C12H23NO6/c1-6-8(13-7(14)5-11(2,3)17)9(15)10(16)12(4,18)19-6/h6,8-10,15-18H,5H2,1-4H3,(H,13,14)/t6-,8-,9+,10-,12?/m1/s1.
What are the key properties of 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide?
3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide has a molecular weight of 277.32 g/mol, XLogP of -1.52, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-N-[(2R,3S,4S,5R)-4,5,6-trihydroxy-2,6-dimethyloxan-3-yl]butanamide is sourced from PubChem (CID 154101083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).