[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate

C10H20N2O7S — CID 135369573

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate
SMILESC[C@@H](COS(=O)(=O)COC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O7S/c1-7(12-9(14)19-10(2,3)4)5-18-20(15,16)6-17-8(11)13/h7H,5-6H2,1-4H3,(H2,11,13)(H,12,14)/t7-/m0/s1
InChIKeyHDRCQHBMLZCPCX-ZETCQYMHSA-N
MW312.34 g/mol
LogP0.30
Rot. Bonds6

About [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate (PubChem CID 135369573) has the molecular formula C10H20N2O7S and a molecular weight of 312.34 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate
PubChem CID135369573
Molecular FormulaC10H20N2O7S
Molecular Weight312.34 g/mol
Exact Mass312.10
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate
SMILESC[C@@H](COS(=O)(=O)COC(N)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O7S/c1-7(12-9(14)19-10(2,3)4)5-18-20(15,16)6-17-8(11)13/h7H,5-6H2,1-4H3,(H2,11,13)(H,12,14)/t7-/m0/s1
InChIKeyHDRCQHBMLZCPCX-ZETCQYMHSA-N
XLogP0.30
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate (CID 135369573) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate is C[C@@H](COS(=O)(=O)COC(N)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate?
The InChIKey is HDRCQHBMLZCPCX-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H20N2O7S/c1-7(12-9(14)19-10(2,3)4)5-18-20(15,16)6-17-8(11)13/h7H,5-6H2,1-4H3,(H2,11,13)(H,12,14)/t7-/m0/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate has a molecular weight of 312.34 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] carbamoyloxymethanesulfonate is sourced from PubChem (CID 135369573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).