dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate

C11H22N2O6 — CID 88804542

IUPACdimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate
SMILESCCCOC(=O)NCCC[NH+](C)C.O=C([O-])C(=O)O
InChIInChI=1S/C9H20N2O2.C2H2O4/c1-4-8-13-9(12)10-6-5-7-11(2)3;3-1(4)2(5)6/h4-8H2,1-3H3,(H,10,12);(H,3,4)(H,5,6)
InChIKeyYBGGLTDGGSWYDI-UHFFFAOYSA-N
MW278.30 g/mol
LogP-2.52
Rot. Bonds6

About dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate

dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate (PubChem CID 88804542) has the molecular formula C11H22N2O6 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Namedimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate
PubChem CID88804542
Molecular FormulaC11H22N2O6
Molecular Weight278.30 g/mol
Exact Mass278.15
IUPAC Namedimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate
SMILESCCCOC(=O)NCCC[NH+](C)C.O=C([O-])C(=O)O
InChIInChI=1S/C9H20N2O2.C2H2O4/c1-4-8-13-9(12)10-6-5-7-11(2)3;3-1(4)2(5)6/h4-8H2,1-3H3,(H,10,12);(H,3,4)(H,5,6)
InChIKeyYBGGLTDGGSWYDI-UHFFFAOYSA-N
XLogP-2.52
TPSA120.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-2.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(ethoxycarbonylamino)propyl-dimethylazanium chloride
CID 86735956
3-(propoxycarbonylamino)propylcarbamic acid
CID 139823184
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
propyl N-[3-(methylcarbamoylamino)propyl]carbamate
CID 23563503
propyl N-(4-propan-2-yloxybutyl)carbamate
CID 149467433
undecyl N-octylcarbamate
CID 168918698
butyl N-butylcarbamate;molecular hydrogen
CID 142164887
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149
dimethyl-(5-oxo-5-propoxypentyl)azanium
CID 162020301

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate?
The IUPAC name of dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate (CID 88804542) is dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate is CCCOC(=O)NCCC[NH+](C)C.O=C([O-])C(=O)O.
What is the InChIKey of dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate?
The InChIKey is YBGGLTDGGSWYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2.C2H2O4/c1-4-8-13-9(12)10-6-5-7-11(2)3;3-1(4)2(5)6/h4-8H2,1-3H3,(H,10,12);(H,3,4)(H,5,6).
What are the key properties of dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate?
dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate has a molecular weight of 278.30 g/mol, XLogP of -2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-(propoxycarbonylamino)propyl]azanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 88804542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).