(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one

C11H23NO2 — CID 177276699

IUPAC(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)N[C@H](C(=O)C(C)(C)C)[C@@H](C)O
InChIInChI=1S/C11H23NO2/c1-7(2)12-9(8(3)13)10(14)11(4,5)6/h7-9,12-13H,1-6H3/t8-,9+/m1/s1
InChIKeyNPMAREKWYQXCAD-BDAKNGLRSA-N
MW201.31 g/mol
LogP1.35
Rot. Bonds4

About (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one

(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one (PubChem CID 177276699) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one
PubChem CID177276699
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Name(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one
SMILESCC(C)N[C@H](C(=O)C(C)(C)C)[C@@H](C)O
InChIInChI=1S/C11H23NO2/c1-7(2)12-9(8(3)13)10(14)11(4,5)6/h7-9,12-13H,1-6H3/t8-,9+/m1/s1
InChIKeyNPMAREKWYQXCAD-BDAKNGLRSA-N
XLogP1.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-hydroxy-3-(propan-2-ylamino)pentan-2-one
CID 157133693
methyl N-[(2S,3R)-2-hydroxy-5,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59450089
tert-butyl (2S,3R)-3-hydroxy-2-(propan-2-ylamino)butanoate
CID 134164851
(4S)-2,2,5,5-tetramethyl-4-(propan-2-ylamino)hexan-3-one
CID 59750018
methane;(2S)-2-(propan-2-ylamino)-N-[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]propanamide
CID 159918329
(4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one
CID 157133698
(5R)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one
CID 157133697
propan-2-yl (3R)-3-hydroxy-2-(propan-2-ylamino)butanoate
CID 140961196
3-hydroxy-N-methylsulfonyl-2-(propan-2-ylamino)butanamide
CID 166894535
N-(2,5,5-trimethyl-4-oxohexan-3-yl)propanamide
CID 126543294
2,2-dimethyl-4-(propan-2-ylamino)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-3-one
CID 178113873
N-tert-butyl-2-(propan-2-ylamino)propanamide
CID 43086719

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one?
The IUPAC name of (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one (CID 177276699) is (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one is CC(C)N[C@H](C(=O)C(C)(C)C)[C@@H](C)O.
What is the InChIKey of (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one?
The InChIKey is NPMAREKWYQXCAD-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H23NO2/c1-7(2)12-9(8(3)13)10(14)11(4,5)6/h7-9,12-13H,1-6H3/t8-,9+/m1/s1.
What are the key properties of (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one?
(4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one has a molecular weight of 201.31 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-2,2-dimethyl-4-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 177276699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).