[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate

C14H28N2O6S — CID 86629057

IUPAC[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O6S/c1-11(17)15-8-7-9-23(19,20)21-10-14(5,6)16-12(18)22-13(2,3)4/h7-10H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyGCPRQYOMDWPBDJ-UHFFFAOYSA-N
MW352.45 g/mol
LogP1.16
Rot. Bonds8

About [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate

[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate (PubChem CID 86629057) has the molecular formula C14H28N2O6S and a molecular weight of 352.45 g/mol. Its IUPAC name is [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate.

Molecular Properties

Compound Name[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate
PubChem CID86629057
Molecular FormulaC14H28N2O6S
Molecular Weight352.45 g/mol
Exact Mass352.17
IUPAC Name[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate
SMILESCC(=O)NCCCS(=O)(=O)OCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H28N2O6S/c1-11(17)15-8-7-9-23(19,20)21-10-14(5,6)16-12(18)22-13(2,3)4/h7-10H2,1-6H3,(H,15,17)(H,16,18)
InChIKeyGCPRQYOMDWPBDJ-UHFFFAOYSA-N
XLogP1.16
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-Amino-2-methylpropyl) 3-acetamidopropane-1-sulfonate
CID 25216530
Methyl 3-{[3-(Acetylamino)propyl]sulfonyloxy}-2-[(tert-butoxy)carbonylamino]-2-methylpropanoate
CID 25226460
Ethyl 2-methyl-2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]propylamino]propanoate
CID 58961370
3-[(tert-Butoxy)carbonylamino]-2,2-dimethylpropyl [3-(acetylamino)propyl]sulfonate
CID 86629058
[2-{2-(t-Butoxycarbonylamino)ethoxy}ethyl]methane sulfonate
CID 86655556
2-[[1-(3-Acetamidopropylsulfonyloxy)-2-methylpropan-2-yl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87601944
2,2-Dimethylpropyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonate
CID 87790877
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethoxy propane-1-sulfonate
CID 88328101
tert-butyl N-[2-oxo-2-(propylamino)ethyl]sulfonylcarbamate
CID 89271314
2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonate
CID 90783754
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate
CID 135369573
2-[(2-Methylpropan-2-yl)oxycarbonylamino]propyl carbamoyloxymethanesulfonate
CID 135371069

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
The IUPAC name of [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate (CID 86629057) is [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate.
What is the SMILES notation for [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
The canonical SMILES for [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate is CC(=O)NCCCS(=O)(=O)OCC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
The InChIKey is GCPRQYOMDWPBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O6S/c1-11(17)15-8-7-9-23(19,20)21-10-14(5,6)16-12(18)22-13(2,3)4/h7-10H2,1-6H3,(H,15,17)(H,16,18).
What are the key properties of [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate?
[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate has a molecular weight of 352.45 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3-acetamidopropane-1-sulfonate is sourced from PubChem (CID 86629057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).