[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate

C11H23NO5S — CID 131881761

IUPAC[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
SMILESCC[C@H](OS(C)(=O)=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-7-9(17-18(6,14)15)8(2)12-10(13)16-11(3,4)5/h8-9H,7H2,1-6H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyLXLDGAJEELSFQG-BDAKNGLRSA-N
MW281.37 g/mol
LogP1.65
Rot. Bonds5

About [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate

[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate (PubChem CID 131881761) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
PubChem CID131881761
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Name[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate
SMILESCC[C@H](OS(C)(=O)=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO5S/c1-7-9(17-18(6,14)15)8(2)12-10(13)16-11(3,4)5/h8-9H,7H2,1-6H3,(H,12,13)/t8-,9+/m1/s1
InChIKeyLXLDGAJEELSFQG-BDAKNGLRSA-N
XLogP1.65
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.65
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

tert-butyl N-[3-(butan-2-ylamino)butan-2-yl]carbamate
CID 130573926
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2S,3S)-3-hydroxypentan-2-yl]carbamate;ethane;molecular hydrogen
CID 144591557
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[(2S)-3-hydroxyhexan-2-yl]carbamate
CID 87514848
(2R)-4-methyl-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentanoic acid
CID 129251365
tert-butyl N-[(2S,3R)-3-hydroxyhexan-2-yl]carbamate
CID 88613419
tert-butyl N-[(3S)-1-[dimethyl(oxo)-λ6-sulfanylidene]-4-methyl-2-oxohexan-3-yl]carbamate
CID 163716842
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
The IUPAC name of [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate (CID 131881761) is [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate.
What is the SMILES notation for [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
The canonical SMILES for [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate is CC[C@H](OS(C)(=O)=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
The InChIKey is LXLDGAJEELSFQG-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H23NO5S/c1-7-9(17-18(6,14)15)8(2)12-10(13)16-11(3,4)5/h8-9H,7H2,1-6H3,(H,12,13)/t8-,9+/m1/s1.
What are the key properties of [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate?
[(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate has a molecular weight of 281.37 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl] methanesulfonate is sourced from PubChem (CID 131881761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).