(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide

C15H20F2N2O4S — CID 119333716

IUPAC(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C15H20F2N2O4S/c1-19(14(20)10(18)3-4-24-2)7-9-5-12-13(22-8-21-12)6-11(9)23-15(16)17/h5-6,10,15H,3-4,7-8,18H2,1-2H3/t10-/m0/s1
InChIKeyWPVIBOZGHMMLLT-JTQLQIEISA-N
MW362.40 g/mol
LogP2.06
Rot. Bonds8

About (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide

(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide (PubChem CID 119333716) has the molecular formula C15H20F2N2O4S and a molecular weight of 362.40 g/mol. Its IUPAC name is (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
PubChem CID119333716
Molecular FormulaC15H20F2N2O4S
Molecular Weight362.40 g/mol
Exact Mass362.11
IUPAC Name(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)N(C)Cc1cc2c(cc1OC(F)F)OCO2
InChIInChI=1S/C15H20F2N2O4S/c1-19(14(20)10(18)3-4-24-2)7-9-5-12-13(22-8-21-12)6-11(9)23-15(16)17/h5-6,10,15H,3-4,7-8,18H2,1-2H3/t10-/m0/s1
InChIKeyWPVIBOZGHMMLLT-JTQLQIEISA-N
XLogP2.06
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide with MolForge

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Related Compounds

3-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpropanamide
CID 119333708
4-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119333735
3-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]propanoic acid
CID 119138110
2-(4-aminophenyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylacetamide;hydrochloride
CID 119801304
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 119333712
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119333711
(2S,5R)-5-(aminomethyl)-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyloxolane-2-carboxamide;hydrochloride
CID 120794725
4-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-methylamino]butanoic acid
CID 119138111
N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119333699
(2R)-2-amino-N-[(2,4-dichlorophenyl)methyl]-N-methyl-4-methylsulfanylbutanamide
CID 104907677
2-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl-propylamino]acetic acid
CID 122039904
(2S)-2-amino-N-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 40543883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide (CID 119333716) is (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)N(C)Cc1cc2c(cc1OC(F)F)OCO2.
What is the InChIKey of (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide?
The InChIKey is WPVIBOZGHMMLLT-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20F2N2O4S/c1-19(14(20)10(18)3-4-24-2)7-9-5-12-13(22-8-21-12)6-11(9)23-15(16)17/h5-6,10,15H,3-4,7-8,18H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide has a molecular weight of 362.40 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-methyl-4-methylsulfanylbutanamide is sourced from PubChem (CID 119333716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).