(3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one

C8H17NO2 — CID 158269541

IUPAC(3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one
SMILESCC(=O)[C@@](C)(N)[C@H](O)C(C)C
InChIInChI=1S/C8H17NO2/c1-5(2)7(11)8(4,9)6(3)10/h5,7,11H,9H2,1-4H3/t7-,8-/m1/s1
InChIKeyGIVWYDYBBZAVBP-HTQZYQBOSA-N
MW159.23 g/mol
LogP0.31
Rot. Bonds3

About (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one

(3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one (PubChem CID 158269541) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one
PubChem CID158269541
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one
SMILESCC(=O)[C@@](C)(N)[C@H](O)C(C)C
InChIInChI=1S/C8H17NO2/c1-5(2)7(11)8(4,9)6(3)10/h5,7,11H,9H2,1-4H3/t7-,8-/m1/s1
InChIKeyGIVWYDYBBZAVBP-HTQZYQBOSA-N
XLogP0.31
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-hydroxy-2,4-dimethylpentanoic acid
CID 45086732
(3R,4R)-3,4-dihydroxy-3,5-dimethylhexan-2-one
CID 131860482
3-amino-3-methylbutan-2-one
CID 4913006
(2-amino-3-methylbutan-2-yl) acetate
CID 140983582
4-amino-3,3,4-trimethylpentan-2-one;hydrochloride
CID 162335722
(2S)-2-amino-2,3-dimethylbutanamide
CID 10154071
2-amino-2,4,5,5-tetramethylhexan-3-ol
CID 130506923
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
methyl (2S,3R)-2-amino-3-hydroxy-2-methylbutanoate
CID 15609948
methyl (3S)-2-amino-3-hydroxy-2-methylbutanoate
CID 175060753
acetyl acetate;2,2,4-trimethylpentane-1,3-diol
CID 146303073
(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoic acid
CID 10909859

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one?
The IUPAC name of (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one (CID 158269541) is (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one is CC(=O)[C@@](C)(N)[C@H](O)C(C)C.
What is the InChIKey of (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one?
The InChIKey is GIVWYDYBBZAVBP-HTQZYQBOSA-N. The full InChI is InChI=1S/C8H17NO2/c1-5(2)7(11)8(4,9)6(3)10/h5,7,11H,9H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one?
(3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one has a molecular weight of 159.23 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-hydroxy-3,5-dimethylhexan-2-one is sourced from PubChem (CID 158269541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).