(3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one

C8H17NO3 — CID 97050329

IUPAC(3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one
SMILESCC(=O)[C@@](C)(O)[C@](C)(O)N(C)C
InChIInChI=1S/C8H17NO3/c1-6(10)7(2,11)8(3,12)9(4)5/h11-12H,1-5H3/t7-,8+/m1/s1
InChIKeyVJYKJJWMDWPZKM-SFYZADRCSA-N
MW175.23 g/mol
LogP-0.40
Rot. Bonds3

About (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one

(3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one (PubChem CID 97050329) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one.

Molecular Properties

Compound Name(3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one
PubChem CID97050329
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name(3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one
SMILESCC(=O)[C@@](C)(O)[C@](C)(O)N(C)C
InChIInChI=1S/C8H17NO3/c1-6(10)7(2,11)8(3,12)9(4)5/h11-12H,1-5H3/t7-,8+/m1/s1
InChIKeyVJYKJJWMDWPZKM-SFYZADRCSA-N
XLogP-0.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-3,4-dimethylhexane-2,5-dione
CID 538401
3-(dimethylamino)-3-methylbutan-2-one
CID 12054302
(2S,3R,4S,5S)-2,3,4-triacetyl-2,3,4,5-tetrahydroxy-5-methyl-6-oxoheptanoyl bromide
CID 141311165
2-(dimethylamino)propan-2-ol
CID 11251968
3,4,5,6-tetrahydroxy-3,4,5-trimethylhexan-2-one
CID 23565497
3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid
CID 174259397
2-methylpropan-2-ol;propan-2-one;hydrate
CID 86602953
(2S,3S,4R,5R)-2,3,4-triacetyl-2,3,4,5,6-pentahydroxy-5-methylhexanoyl bromide
CID 175902701
1-(dimethylamino)ethane-1,1-diol;oxoborinic acid
CID 173387728
N-methyl-N-(trihydroxymethyl)acetamide
CID 19908717
azane;1,1-bis(dimethylamino)ethanol
CID 87415639
3-amino-3-methylbutan-2-one
CID 4913006

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one?
The IUPAC name of (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one (CID 97050329) is (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one.
What is the SMILES notation for (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one?
The canonical SMILES for (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one is CC(=O)[C@@](C)(O)[C@](C)(O)N(C)C.
What is the InChIKey of (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one?
The InChIKey is VJYKJJWMDWPZKM-SFYZADRCSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(10)7(2,11)8(3,12)9(4)5/h11-12H,1-5H3/t7-,8+/m1/s1.
What are the key properties of (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one?
(3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one has a molecular weight of 175.23 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dimethylamino)-3,4-dihydroxy-3-methylpentan-2-one is sourced from PubChem (CID 97050329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).