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

C9H19NO2 — CID 157133698

IUPAC(4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one
SMILESCCC(=O)[C@H](NC(C)C)[C@H](C)O
InChIInChI=1S/C9H19NO2/c1-5-8(12)9(7(4)11)10-6(2)3/h6-7,9-11H,5H2,1-4H3/t7-,9+/m0/s1
InChIKeyMYONAKRDIWFTAR-IONNQARKSA-N
MW173.26 g/mol
LogP0.71
Rot. Bonds5

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

(4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one (PubChem CID 157133698) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one.

Molecular Properties

Compound Name(4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one
PubChem CID157133698
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one
SMILESCCC(=O)[C@H](NC(C)C)[C@H](C)O
InChIInChI=1S/C9H19NO2/c1-5-8(12)9(7(4)11)10-6(2)3/h6-7,9-11H,5H2,1-4H3/t7-,9+/m0/s1
InChIKeyMYONAKRDIWFTAR-IONNQARKSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one?
The IUPAC name of (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one (CID 157133698) is (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one.
What is the SMILES notation for (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one?
The canonical SMILES for (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one is CCC(=O)[C@H](NC(C)C)[C@H](C)O.
What is the InChIKey of (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one?
The InChIKey is MYONAKRDIWFTAR-IONNQARKSA-N. The full InChI is InChI=1S/C9H19NO2/c1-5-8(12)9(7(4)11)10-6(2)3/h6-7,9-11H,5H2,1-4H3/t7-,9+/m0/s1.
What are the key properties of (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one?
(4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one has a molecular weight of 173.26 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-hydroxy-4-(propan-2-ylamino)hexan-3-one is sourced from PubChem (CID 157133698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).