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

C9H19NO5S — CID 10753379

IUPAC[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESC[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO5S/c1-7(6-14-16(5,12)13)10-8(11)15-9(2,3)4/h7H,6H2,1-5H3,(H,10,11)/t7-/m0/s1
InChIKeyNLKBUJQLMRHSKP-ZETCQYMHSA-N
MW253.32 g/mol
LogP0.88
Rot. Bonds4

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

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 10753379) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID10753379
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESC[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO5S/c1-7(6-14-16(5,12)13)10-8(11)15-9(2,3)4/h7H,6H2,1-5H3,(H,10,11)/t7-/m0/s1
InChIKeyNLKBUJQLMRHSKP-ZETCQYMHSA-N
XLogP0.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
CID 142531974
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
tert-butyl N-[(2R)-1-chlorosulfonylpropan-2-yl]carbamate
CID 130666310
tert-butyl N-[(2S)-1-(sulfanylmethoxy)propan-2-yl]carbamate
CID 160711202
tert-butyl N-[(2S)-1-(methoxymethoxy)propan-2-yl]carbamate
CID 177407603
2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl N-tert-butylcarbamate
CID 175605788
tert-butyl N-[(2S)-1-(2-aminoethoxy)propan-2-yl]carbamate
CID 155098755
tert-butyl N-[(2R)-5-[dimethyl(oxo)-λ6-sulfanylidene]-4-oxopentan-2-yl]carbamate
CID 177284674
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836
tert-butyl N-(4,4-dimethylpentan-2-yl)carbamate
CID 59686952

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 10753379) is [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is C[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is NLKBUJQLMRHSKP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-7(6-14-16(5,12)13)10-8(11)15-9(2,3)4/h7H,6H2,1-5H3,(H,10,11)/t7-/m0/s1.
What are the key properties of [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 253.32 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 10753379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).