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

C16H22N2O6 — CID 139899877

IUPAC[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate
SMILESCC(C)CC(N)C(=O)OOC(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6/c1-9(2)5-12(18)16(20)24-23-15(19)7-11(17)10-3-4-13-14(6-10)22-8-21-13/h3-4,6,9,11-12H,5,7-8,17-18H2,1-2H3
InChIKeyYYVXQTOWALNYAC-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.18
Rot. Bonds6

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

[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate (PubChem CID 139899877) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate.

Molecular Properties

Compound Name[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate
PubChem CID139899877
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate
SMILESCC(C)CC(N)C(=O)OOC(=O)CC(N)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6/c1-9(2)5-12(18)16(20)24-23-15(19)7-11(17)10-3-4-13-14(6-10)22-8-21-13/h3-4,6,9,11-12H,5,7-8,17-18H2,1-2H3
InChIKeyYYVXQTOWALNYAC-UHFFFAOYSA-N
XLogP1.18
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-(1,3-benzodioxol-5-yl)-3-methylbutan-1-amine
CID 82048703
[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-2-methyl-4-methylsulfanylbutaneperoxoate
CID 139899879
1-(1,3-benzodioxol-5-yl)-2-(4-methylpentan-2-yloxy)ethanamine
CID 43184290
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
1-(1,3-benzodioxol-5-yl)-2-(3-methylbutoxy)ethanamine
CID 43184014
(2S,4S)-2,4-diamino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 129462959
(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
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144

Frequently Asked Questions

What is the IUPAC name of [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate?
The IUPAC name of [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate (CID 139899877) is [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate.
What is the SMILES notation for [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate?
The canonical SMILES for [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate is CC(C)CC(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-4-methylpentaneperoxoate?
The InChIKey is YYVXQTOWALNYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-9(2)5-12(18)16(20)24-23-15(19)7-11(17)10-3-4-13-14(6-10)22-8-21-13/h3-4,6,9,11-12H,5,7-8,17-18H2,1-2H3.
What are the key properties of [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate?
[3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate has a molecular weight of 338.36 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-3-(1,3-benzodioxol-5-yl)propanoyl] 2-amino-4-methylpentaneperoxoate is sourced from PubChem (CID 139899877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).