(2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide

C11H21N3O2S — CID 139379413

IUPAC(2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide
SMILESCN1CCCC12CN([C@@H](CO)C(N)=O)C2CS
InChIInChI=1S/C11H21N3O2S/c1-13-4-2-3-11(13)7-14(9(11)6-17)8(5-15)10(12)16/h8-9,15,17H,2-7H2,1H3,(H2,12,16)/t8-,9?,11?/m0/s1
InChIKeyMRHSPUGFQQCCHI-SILCLGDVSA-N
MW259.37 g/mol
LogP-1.09
Rot. Bonds4

About (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide

(2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide (PubChem CID 139379413) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide
PubChem CID139379413
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Name(2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide
SMILESCN1CCCC12CN([C@@H](CO)C(N)=O)C2CS
InChIInChI=1S/C11H21N3O2S/c1-13-4-2-3-11(13)7-14(9(11)6-17)8(5-15)10(12)16/h8-9,15,17H,2-7H2,1H3,(H2,12,16)/t8-,9?,11?/m0/s1
InChIKeyMRHSPUGFQQCCHI-SILCLGDVSA-N
XLogP-1.09
TPSA69.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide?
The IUPAC name of (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide (CID 139379413) is (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide.
What is the SMILES notation for (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide?
The canonical SMILES for (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide is CN1CCCC12CN([C@@H](CO)C(N)=O)C2CS.
What is the InChIKey of (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide?
The InChIKey is MRHSPUGFQQCCHI-SILCLGDVSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-13-4-2-3-11(13)7-14(9(11)6-17)8(5-15)10(12)16/h8-9,15,17H,2-7H2,1H3,(H2,12,16)/t8-,9?,11?/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide?
(2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide has a molecular weight of 259.37 g/mol, XLogP of -1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[5-methyl-3-(sulfanylmethyl)-2,5-diazaspiro[3.4]octan-2-yl]propanamide is sourced from PubChem (CID 139379413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).