(3S)-4-hydroxy-3-(methylamino)butan-2-one

C5H11NO2 — CID 45085120

IUPAC(3S)-4-hydroxy-3-(methylamino)butan-2-one
SMILESCN[C@@H](CO)C(C)=O
InChIInChI=1S/C5H11NO2/c1-4(8)5(3-7)6-2/h5-7H,3H2,1-2H3/t5-/m0/s1
InChIKeyRUFBJAZAYHPERH-YFKPBYRVSA-N
MW117.15 g/mol
LogP-0.84
Rot. Bonds3

About (3S)-4-hydroxy-3-(methylamino)butan-2-one

(3S)-4-hydroxy-3-(methylamino)butan-2-one (PubChem CID 45085120) has the molecular formula C5H11NO2 and a molecular weight of 117.15 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-(methylamino)butan-2-one
PubChem CID45085120
Molecular FormulaC5H11NO2
Molecular Weight117.15 g/mol
Exact Mass117.08
IUPAC Name(3S)-4-hydroxy-3-(methylamino)butan-2-one
SMILESCN[C@@H](CO)C(C)=O
InChIInChI=1S/C5H11NO2/c1-4(8)5(3-7)6-2/h5-7H,3H2,1-2H3/t5-/m0/s1
InChIKeyRUFBJAZAYHPERH-YFKPBYRVSA-N
XLogP-0.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-hydroxy-3-(methylamino)butan-2-one (CID 45085120) is (3S)-4-hydroxy-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-hydroxy-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-hydroxy-3-(methylamino)butan-2-one is CN[C@@H](CO)C(C)=O.
What is the InChIKey of (3S)-4-hydroxy-3-(methylamino)butan-2-one?
The InChIKey is RUFBJAZAYHPERH-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H11NO2/c1-4(8)5(3-7)6-2/h5-7H,3H2,1-2H3/t5-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-(methylamino)butan-2-one?
(3S)-4-hydroxy-3-(methylamino)butan-2-one has a molecular weight of 117.15 g/mol, XLogP of -0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-(methylamino)butan-2-one is sourced from PubChem (CID 45085120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).