(3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one

C7H13NO3 — CID 58181403

IUPAC(3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one
SMILESC=C(NC)[C@H](O)[C@@H](O)C(C)=O
InChIInChI=1S/C7H13NO3/c1-4(8-3)6(10)7(11)5(2)9/h6-8,10-11H,1H2,2-3H3/t6-,7-/m0/s1
InChIKeyYXTKTJLPYDXEFG-BQBZGAKWSA-N
MW159.18 g/mol
LogP-0.97
Rot. Bonds4

About (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one

(3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one (PubChem CID 58181403) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one.

Molecular Properties

Compound Name(3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one
PubChem CID58181403
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one
SMILESC=C(NC)[C@H](O)[C@@H](O)C(C)=O
InChIInChI=1S/C7H13NO3/c1-4(8-3)6(10)7(11)5(2)9/h6-8,10-11H,1H2,2-3H3/t6-,7-/m0/s1
InChIKeyYXTKTJLPYDXEFG-BQBZGAKWSA-N
XLogP-0.97
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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formaldehyde;N-methylacetamide
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1,3,4-trihydroxyhexane-2,5-dione
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(3S)-4-methyl-3-(methylamino)pent-4-en-2-one
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actinium;(3R,4R)-1,3,4-trihydroxyhexane-2,5-dione
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(3R,4R)-4-amino-3-hydroxypentan-2-one
CID 59046379
N,2-dimethylprop-2-enamide;ethane
CID 142291054
N-methylacetamide;1-(methylamino)ethanol
CID 159501218
(2R,4R)-2,3,4-trihydroxy-N,N'-dimethylpentanediamide
CID 102499782
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
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2-acetyl-N,3,3,4-tetramethylpent-4-enamide
CID 11816443

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one?
The IUPAC name of (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one (CID 58181403) is (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one.
What is the SMILES notation for (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one?
The canonical SMILES for (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one is C=C(NC)[C@H](O)[C@@H](O)C(C)=O.
What is the InChIKey of (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one?
The InChIKey is YXTKTJLPYDXEFG-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4(8-3)6(10)7(11)5(2)9/h6-8,10-11H,1H2,2-3H3/t6-,7-/m0/s1.
What are the key properties of (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one?
(3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one has a molecular weight of 159.18 g/mol, XLogP of -0.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3,4-dihydroxy-5-(methylamino)hex-5-en-2-one is sourced from PubChem (CID 58181403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).