(3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one

C8H17NO3 — CID 147828196

IUPAC(3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one
SMILESCNCC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C8H17NO3/c1-8(2,5-10)7(12)6(11)4-9-3/h7,9-10,12H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyHQOKFEXXCLLDHA-ZETCQYMHSA-N
MW175.23 g/mol
LogP-0.85
Rot. Bonds5

About (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one

(3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one (PubChem CID 147828196) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one.

Molecular Properties

Compound Name(3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one
PubChem CID147828196
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Name(3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one
SMILESCNCC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C8H17NO3/c1-8(2,5-10)7(12)6(11)4-9-3/h7,9-10,12H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyHQOKFEXXCLLDHA-ZETCQYMHSA-N
XLogP-0.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
CID 131881947
CID 131881947
(2R)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818715
(2S)-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 818714
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-one
CID 14806557
N-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxypropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125202
N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 142091533
(2R)-2,4-dihydroxy-3,3-dimethylbutanoic acid;guanidine
CID 88797695
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]acetic acid;2-(methylamino)acetic acid
CID 23451902
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666

Frequently Asked Questions

What is the IUPAC name of (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one?
The IUPAC name of (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one (CID 147828196) is (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one.
What is the SMILES notation for (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one?
The canonical SMILES for (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one is CNCC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one?
The InChIKey is HQOKFEXXCLLDHA-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO3/c1-8(2,5-10)7(12)6(11)4-9-3/h7,9-10,12H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one?
(3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one has a molecular weight of 175.23 g/mol, XLogP of -0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,5-dihydroxy-4,4-dimethyl-1-(methylamino)pentan-2-one is sourced from PubChem (CID 147828196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).