(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one

C9H17N3O2S — CID 169318691

IUPAC(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one
SMILESCN1CCSC12CN(C(=O)[C@@H](N)CO)C2
InChIInChI=1S/C9H17N3O2S/c1-11-2-3-15-9(11)5-12(6-9)8(14)7(10)4-13/h7,13H,2-6,10H2,1H3/t7-/m0/s1
InChIKeyNDGGVPOQGCKFKO-ZETCQYMHSA-N
MW231.32 g/mol
LogP-1.48
Rot. Bonds2

About (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one

(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one (PubChem CID 169318691) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one
PubChem CID169318691
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Name(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one
SMILESCN1CCSC12CN(C(=O)[C@@H](N)CO)C2
InChIInChI=1S/C9H17N3O2S/c1-11-2-3-15-9(11)5-12(6-9)8(14)7(10)4-13/h7,13H,2-6,10H2,1H3/t7-/m0/s1
InChIKeyNDGGVPOQGCKFKO-ZETCQYMHSA-N
XLogP-1.48
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-(4-benzyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-3-hydroxypropan-1-one
CID 169318495
tert-butyl 8-methyl-5-thia-2,8-diazaspiro[3.4]octane-2-carboxylate
CID 169318487
(2R)-2-amino-1-(2,2-dimethylthiomorpholin-4-yl)pentan-1-one
CID 103797336
(2R)-2-amino-3-hydroxy-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
CID 23540162
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
(2S)-1-(4-acetyl-1-thia-4,7-diazaspiro[4.4]nonan-7-yl)-2-amino-3-methylbutan-1-one
CID 169318518
(2S)-2-amino-1-(7,7-dimethyl-1,4-thiazepan-4-yl)pentan-1-one
CID 107571032
(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 169318412
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
2-amino-1-(3,3,4-trimethylpiperazin-1-yl)pentan-1-one
CID 63634228
2-methyl-1-[4-(2-methylpropanoyl)-1-thia-4,9-diazaspiro[4.5]decan-9-yl]propan-1-one
CID 169318384
(2R)-2-(aminomethyl)-1-[4-(2,2-dimethylpropanoyl)-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-3-methylbutan-1-one
CID 170385059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one (CID 169318691) is (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one is CN1CCSC12CN(C(=O)[C@@H](N)CO)C2.
What is the InChIKey of (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one?
The InChIKey is NDGGVPOQGCKFKO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-11-2-3-15-9(11)5-12(6-9)8(14)7(10)4-13/h7,13H,2-6,10H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one?
(2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one has a molecular weight of 231.32 g/mol, XLogP of -1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-hydroxy-1-(8-methyl-5-thia-2,8-diazaspiro[3.4]octan-2-yl)propan-1-one is sourced from PubChem (CID 169318691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).