(2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one

C13H24N2O2S — CID 99852577

IUPAC(2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC[C@@H]2OCCC[C@H]2C1
InChIInChI=1S/C13H24N2O2S/c1-18-8-5-11(14)13(16)15-6-4-12-10(9-15)3-2-7-17-12/h10-12H,2-9,14H2,1H3/t10-,11-,12-/m0/s1
InChIKeyHYTXABJPLACYMJ-SRVKXCTJSA-N
MW272.41 g/mol
LogP1.09
Rot. Bonds4

About (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one

(2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one (PubChem CID 99852577) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one
PubChem CID99852577
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name(2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one
SMILESCSCC[C@H](N)C(=O)N1CC[C@@H]2OCCC[C@H]2C1
InChIInChI=1S/C13H24N2O2S/c1-18-8-5-11(14)13(16)15-6-4-12-10(9-15)3-2-7-17-12/h10-12H,2-9,14H2,1H3/t10-,11-,12-/m0/s1
InChIKeyHYTXABJPLACYMJ-SRVKXCTJSA-N
XLogP1.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-4-methylsulfanyl-1-[2-(oxolan-2-yl)morpholin-4-yl]butan-1-one
CID 119344999
(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one
CID 99852576
(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 61163866
(2S)-2-amino-1-(3-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 61148925
(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-4-methylsulfanylbutan-1-one
CID 103532899
(2R)-2-amino-4-methylsulfanyl-1-(1,2-oxazolidin-2-yl)butan-1-one
CID 104908986
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113
(2R)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-(2-methoxyethoxy)propan-1-one
CID 124730673
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 104907990
(3S)-1-[(2S)-2-amino-4-methylsulfanylbutanoyl]piperidine-3-carboxylic acid
CID 81125404
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2R)-1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-4-methylsulfanylbutan-1-one
CID 104908618

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one?
The IUPAC name of (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one (CID 99852577) is (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one is CSCC[C@H](N)C(=O)N1CC[C@@H]2OCCC[C@H]2C1.
What is the InChIKey of (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one?
The InChIKey is HYTXABJPLACYMJ-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-18-8-5-11(14)13(16)15-6-4-12-10(9-15)3-2-7-17-12/h10-12H,2-9,14H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one?
(2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one has a molecular weight of 272.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aS,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 99852577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).