[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate

C16H22N2O6S — CID 139899879

IUPAC[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate
SMILESCSCCC(C)(N)C(=O)OOC(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6S/c1-16(18,5-6-25-2)15(20)24-23-14(19)8-11(17)10-3-4-12-13(7-10)22-9-21-12/h3-4,7,11H,5-6,8-9,17-18H2,1-2H3
InChIKeySDEHBESDKPKESI-UHFFFAOYSA-N
MW370.43 g/mol
LogP1.28
Rot. Bonds7

About [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate

[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate (PubChem CID 139899879) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate.

Molecular Properties

Compound Name[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate
PubChem CID139899879
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate
SMILESCSCCC(C)(N)C(=O)OOC(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6S/c1-16(18,5-6-25-2)15(20)24-23-14(19)8-11(17)10-3-4-12-13(7-10)22-9-21-12/h3-4,7,11H,5-6,8-9,17-18H2,1-2H3
InChIKeySDEHBESDKPKESI-UHFFFAOYSA-N
XLogP1.28
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate
CID 139899877
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,4-diamine
CID 116934734
1-(1,3-benzodioxol-5-yl)-2-tert-butylsulfinylethanamine
CID 64653579
3-amino-3-(1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 43811071
(1S)-1-(1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 55278725
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 43144969
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2,2-dimethylpropanamide
CID 35071968
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144
1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
2-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 14529286
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate?
The IUPAC name of [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate (CID 139899879) is [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate.
What is the SMILES notation for [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate?
The canonical SMILES for [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate is CSCCC(C)(N)C(=O)OOC(=O)CC(N)c1ccc2c(c1)OCO2.
What is the InChIKey of [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate?
The InChIKey is SDEHBESDKPKESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-16(18,5-6-25-2)15(20)24-23-14(19)8-11(17)10-3-4-12-13(7-10)22-9-21-12/h3-4,7,11H,5-6,8-9,17-18H2,1-2H3.
What are the key properties of [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate?
[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate has a molecular weight of 370.43 g/mol, XLogP of 1.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate is sourced from PubChem (CID 139899879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).