[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate

C13H27NO8S2 — CID 142531974

IUPAC[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)C[C@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO8S2/c1-10(8-20-23(5,16)17)7-11(9-21-24(6,18)19)14-12(15)22-13(2,3)4/h10-11H,7-9H2,1-6H3,(H,14,15)/t10?,11-/m1/s1
InChIKeyNQPSKPGQESKQCB-RRKGBCIJSA-N
MW389.49 g/mol
LogP0.86
Rot. Bonds9

About [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate

[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate (PubChem CID 142531974) has the molecular formula C13H27NO8S2 and a molecular weight of 389.49 g/mol. Its IUPAC name is [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate.

Molecular Properties

Compound Name[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
PubChem CID142531974
Molecular FormulaC13H27NO8S2
Molecular Weight389.49 g/mol
Exact Mass389.12
IUPAC Name[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate
SMILESCC(COS(C)(=O)=O)C[C@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27NO8S2/c1-10(8-20-23(5,16)17)7-11(9-21-24(6,18)19)14-12(15)22-13(2,3)4/h10-11H,7-9H2,1-6H3,(H,14,15)/t10?,11-/m1/s1
InChIKeyNQPSKPGQESKQCB-RRKGBCIJSA-N
XLogP0.86
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 10753379
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutyl] methanesulfonate
CID 85120556
[(2R)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 87303273
[(2S)-3-(1-fluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 86639447
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
tert-butyl N-(1-hydroperoxy-4-methylpentan-2-yl)carbamate
CID 23598208
4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl methanesulfonate
CID 86612321
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexyl] methanesulfonate
CID 89037696
[(2S)-2-(butoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
CID 118446400
benzyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentanoate
CID 175404112
tert-butyl N-[(2R)-1-(2-fluorophenyl)-3-hydroxypropan-2-yl]carbamate;[(2R)-3-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
CID 158415093
4,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butyl methanesulfonate
CID 172568836

Frequently Asked Questions

What is the IUPAC name of [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate?
The IUPAC name of [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate (CID 142531974) is [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate.
What is the SMILES notation for [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate?
The canonical SMILES for [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate is CC(COS(C)(=O)=O)C[C@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate?
The InChIKey is NQPSKPGQESKQCB-RRKGBCIJSA-N. The full InChI is InChI=1S/C13H27NO8S2/c1-10(8-20-23(5,16)17)7-11(9-21-24(6,18)19)14-12(15)22-13(2,3)4/h10-11H,7-9H2,1-6H3,(H,14,15)/t10?,11-/m1/s1.
What are the key properties of [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate?
[(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate has a molecular weight of 389.49 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-methylsulfonyloxypentyl] methanesulfonate is sourced from PubChem (CID 142531974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).