(5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one

C7H15NO3 — CID 147622827

IUPAC(5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one
SMILESCNCC(=O)CC[C@H](O)CO
InChIInChI=1S/C7H15NO3/c1-8-4-6(10)2-3-7(11)5-9/h7-9,11H,2-5H2,1H3/t7-/m0/s1
InChIKeyGEEZYCLVQHAVKI-ZETCQYMHSA-N
MW161.20 g/mol
LogP-1.09
Rot. Bonds6

About (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one

(5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one (PubChem CID 147622827) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one.

Molecular Properties

Compound Name(5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one
PubChem CID147622827
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name(5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one
SMILESCNCC(=O)CC[C@H](O)CO
InChIInChI=1S/C7H15NO3/c1-8-4-6(10)2-3-7(11)5-9/h7-9,11H,2-5H2,1H3/t7-/m0/s1
InChIKeyGEEZYCLVQHAVKI-ZETCQYMHSA-N
XLogP-1.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5,6-dihydroxy-2-oxohexyl)propanamide
CID 123335377
(4R)-4,5-dihydroxypentanamide
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(Z)-1,2-dihydroxydocos-13-en-5-one
CID 89218379
3,7,8-trihydroxyoctan-4-one
CID 174715616
(2S)-6-(methylamino)hexane-1,2-diol
CID 89283618
6-hydroxyoctan-3-one
CID 15920952
5,6-dihydroxyhexanoic acid
CID 15140307
(5S)-5,6-dihydroxyhexanoic acid
CID 88918822
(3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-one
CID 14806557
methyl (4R)-4-hydroxy-5-(methylamino)pentanoate
CID 129125188
pentane-1,2-diol;propanoic acid
CID 71342512
1,1,7-trihydroxy-6-(hydroxymethyl)heptan-4-one
CID 142633277

Frequently Asked Questions

What is the IUPAC name of (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one?
The IUPAC name of (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one (CID 147622827) is (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one.
What is the SMILES notation for (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one?
The canonical SMILES for (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one is CNCC(=O)CC[C@H](O)CO.
What is the InChIKey of (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one?
The InChIKey is GEEZYCLVQHAVKI-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15NO3/c1-8-4-6(10)2-3-7(11)5-9/h7-9,11H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one?
(5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one has a molecular weight of 161.20 g/mol, XLogP of -1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,6-dihydroxy-1-(methylamino)hexan-2-one is sourced from PubChem (CID 147622827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).