tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate

C31H50N4O8S — CID 165036661

IUPACtert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
SMILESCN(CCC[C@H](O)c1cccnc1)C(=O)OC(C)(C)C.CN(CCC[C@H](OS(C)(=O)=O)c1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5S.C15H24N2O3/c1-16(2,3)22-15(19)18(4)11-7-9-14(23-24(5,20)21)13-8-6-10-17-12-13;1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h6,8,10,12,14H,7,9,11H2,1-5H3;5,7,9,11,13,18H,6,8,10H2,1-4H3/t14-;13-/m00/s1
InChIKeyNLZRSWKZAFOOML-ALKXEWLGSA-N
MW638.83 g/mol
LogP5.51
Rot. Bonds12

About tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate

tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate (PubChem CID 165036661) has the molecular formula C31H50N4O8S and a molecular weight of 638.83 g/mol. Its IUPAC name is tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate.

Molecular Properties

Compound Nametert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
PubChem CID165036661
Molecular FormulaC31H50N4O8S
Molecular Weight638.83 g/mol
Exact Mass638.33
IUPAC Nametert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate
SMILESCN(CCC[C@H](O)c1cccnc1)C(=O)OC(C)(C)C.CN(CCC[C@H](OS(C)(=O)=O)c1cccnc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O5S.C15H24N2O3/c1-16(2,3)22-15(19)18(4)11-7-9-14(23-24(5,20)21)13-8-6-10-17-12-13;1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h6,8,10,12,14H,7,9,11H2,1-5H3;5,7,9,11,13,18H,6,8,10H2,1-4H3/t14-;13-/m00/s1
InChIKeyNLZRSWKZAFOOML-ALKXEWLGSA-N
XLogP5.51
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate?
The IUPAC name of tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate (CID 165036661) is tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate.
What is the SMILES notation for tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate?
The canonical SMILES for tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate is CN(CCC[C@H](O)c1cccnc1)C(=O)OC(C)(C)C.CN(CCC[C@H](OS(C)(=O)=O)c1cccnc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate?
The InChIKey is NLZRSWKZAFOOML-ALKXEWLGSA-N. The full InChI is InChI=1S/C16H26N2O5S.C15H24N2O3/c1-16(2,3)22-15(19)18(4)11-7-9-14(23-24(5,20)21)13-8-6-10-17-12-13;1-15(2,3)20-14(19)17(4)10-6-8-13(18)12-7-5-9-16-11-12/h6,8,10,12,14H,7,9,11H2,1-5H3;5,7,9,11,13,18H,6,8,10H2,1-4H3/t14-;13-/m00/s1.
What are the key properties of tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate?
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate has a molecular weight of 638.83 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]-N-methylcarbamate;[(1S)-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-pyridin-3-ylbutyl] methanesulfonate is sourced from PubChem (CID 165036661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).