(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one

C9H18N2O2 — CID 103950797

IUPAC(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC(O)C1
InChIInChI=1S/C9H18N2O2/c1-3-6(2)8(10)9(13)11-4-7(12)5-11/h6-8,12H,3-5,10H2,1-2H3/t6-,8-/m0/s1
InChIKeyCIFTUHNVCGAGKU-XPUUQOCRSA-N
MW186.25 g/mol
LogP-0.44
Rot. Bonds3

About (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one

(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one (PubChem CID 103950797) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
PubChem CID103950797
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one
SMILESCC[C@H](C)[C@H](N)C(=O)N1CC(O)C1
InChIInChI=1S/C9H18N2O2/c1-3-6(2)8(10)9(13)11-4-7(12)5-11/h6-8,12H,3-5,10H2,1-2H3/t6-,8-/m0/s1
InChIKeyCIFTUHNVCGAGKU-XPUUQOCRSA-N
XLogP-0.44
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 103950641
(2S,3S)-2-amino-1-[4-[(2S,3S)-2-amino-3-methylpentanoyl]piperazin-1-yl]-3-methylpentan-1-one
CID 10667783
(2S,3S)-2-amino-3-methyl-1-(3-propan-2-ylpyrrolidin-1-yl)pentan-1-one
CID 103833315
2-[1-[(2S,3S)-2-amino-3-methylpentanoyl]azetidin-3-yl]acetic acid
CID 64605406
(2S)-2-amino-1-(4-hydroxy-3-methylpiperidin-1-yl)-3-methylpentan-1-one
CID 104940920
(2S)-2-amino-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-methylpentan-1-one
CID 103942735
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
(2S,3S)-2-amino-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-3-methylpentan-1-one
CID 81463691
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 103810273
(2S,3S)-2-amino-1-[2-(hydroxymethyl)morpholin-4-yl]-3-methylpentan-1-one
CID 81203815
(2R)-4-[(2S,3S)-2-amino-3-methylpentanoyl]morpholine-2-carboxamide
CID 124591529

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one?
The IUPAC name of (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one (CID 103950797) is (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CC(O)C1.
What is the InChIKey of (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one?
The InChIKey is CIFTUHNVCGAGKU-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-3-6(2)8(10)9(13)11-4-7(12)5-11/h6-8,12H,3-5,10H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one?
(2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one has a molecular weight of 186.25 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-1-(3-hydroxyazetidin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 103950797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).