(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one

C9H19NO2 — CID 158144524

IUPAC(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one
SMILESCC(=O)[C@@H](NCC(C)C)C(C)O
InChIInChI=1S/C9H19NO2/c1-6(2)5-10-9(7(3)11)8(4)12/h6-7,9-11H,5H2,1-4H3/t7?,9-/m0/s1
InChIKeyJENJARZSNWJCDW-NETXQHHPSA-N
MW173.26 g/mol
LogP0.57
Rot. Bonds5

About (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one

(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one (PubChem CID 158144524) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one
PubChem CID158144524
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one
SMILESCC(=O)[C@@H](NCC(C)C)C(C)O
InChIInChI=1S/C9H19NO2/c1-6(2)5-10-9(7(3)11)8(4)12/h6-7,9-11H,5H2,1-4H3/t7?,9-/m0/s1
InChIKeyJENJARZSNWJCDW-NETXQHHPSA-N
XLogP0.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 139430355
ethyl (2S,3R)-3-hydroxy-2-(2-methylpropylamino)butanoate
CID 46217227
4-hydroxy-3-(methylamino)pentan-2-one
CID 22981507
(3R,4R)-4-hydroxy-3-(propan-2-ylamino)pentan-2-one
CID 157133693
2-amino-N-[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]acetamide
CID 155415665
methyl 3-ethyl-2-(2-methylpropylamino)pentanoate
CID 61317915
2-amino-N-(2-hydroxy-4-oxopentan-3-yl)pentanediamide
CID 91533089
(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid
CID 54383324
2-methyl-3-(2-methylpropylamino)butanoic acid
CID 79391820
ethane;N-(2-methylpropyl)acetamide
CID 142232237
6-amino-N-[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]hexanamide
CID 163435862
3-hydroxy-2-(2-methylpropylamino)propanoic acid
CID 83635492

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one?
The IUPAC name of (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one (CID 158144524) is (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one.
What is the SMILES notation for (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one?
The canonical SMILES for (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one is CC(=O)[C@@H](NCC(C)C)C(C)O.
What is the InChIKey of (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one?
The InChIKey is JENJARZSNWJCDW-NETXQHHPSA-N. The full InChI is InChI=1S/C9H19NO2/c1-6(2)5-10-9(7(3)11)8(4)12/h6-7,9-11H,5H2,1-4H3/t7?,9-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one?
(3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one has a molecular weight of 173.26 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-(2-methylpropylamino)pentan-2-one is sourced from PubChem (CID 158144524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).