(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide

C12H25NO4 — CID 89227447

IUPAC(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide
SMILESCC(C)N(C(=O)C[C@H](O)C[C@H](O)CO)C(C)C
InChIInChI=1S/C12H25NO4/c1-8(2)13(9(3)4)12(17)6-10(15)5-11(16)7-14/h8-11,14-16H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyZMZBWZIABDIFAY-MNOVXSKESA-N
MW247.33 g/mol
LogP0.13
Rot. Bonds7

About (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide

(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide (PubChem CID 89227447) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide.

Molecular Properties

Compound Name(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide
PubChem CID89227447
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide
SMILESCC(C)N(C(=O)C[C@H](O)C[C@H](O)CO)C(C)C
InChIInChI=1S/C12H25NO4/c1-8(2)13(9(3)4)12(17)6-10(15)5-11(16)7-14/h8-11,14-16H,5-7H2,1-4H3/t10-,11+/m1/s1
InChIKeyZMZBWZIABDIFAY-MNOVXSKESA-N
XLogP0.13
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-N,N-dimethylbutanamide
CID 21025486
3,5,6-trihydroxyhexanoate
CID 22623307
(4R,6R)-4,6,7-trihydroxy-2-oxoheptanoic acid
CID 131853402
6-chloro-5-hydroxy-3-oxo-N,N-di(propan-2-yl)hexanamide
CID 86639762
(3R,5R)-3,5-dihydroxy-N',N'-dimethylheptanediamide
CID 87632154
(2S)-4-methylpentane-1,2-diol;sulfane
CID 159079830
(3S,5R)-3,5,6-trihydroxyhexan-2-one
CID 141478041
2-(dimethylamino)-N,N-di(propan-2-yl)acetamide
CID 15050138
4-aminopentane-1,2-diol
CID 12701364
4-methylpentan-2-one;propane-1,2,3-triol
CID 88598058
4,5-dihydroxy-2-(2-oxopropyl)pentanoic acid
CID 174575032
4,5-dihydroxypentan-2-yl-hydroxy-oxophosphanium
CID 123199268

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide?
The IUPAC name of (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide (CID 89227447) is (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide.
What is the SMILES notation for (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide?
The canonical SMILES for (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide is CC(C)N(C(=O)C[C@H](O)C[C@H](O)CO)C(C)C.
What is the InChIKey of (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide?
The InChIKey is ZMZBWZIABDIFAY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H25NO4/c1-8(2)13(9(3)4)12(17)6-10(15)5-11(16)7-14/h8-11,14-16H,5-7H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide?
(3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide has a molecular weight of 247.33 g/mol, XLogP of 0.13, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5,6-trihydroxy-N,N-di(propan-2-yl)hexanamide is sourced from PubChem (CID 89227447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).