[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate

C17H33NO6S — CID 14590834

IUPAC[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCOS(C)(=O)=O
InChIInChI=1S/C17H33NO6S/c1-17(2,3)24-16(20)18-14(12-13-8-6-5-7-9-13)15(19)10-11-23-25(4,21)22/h13-15,19H,5-12H2,1-4H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyHJLVNWCXVBYMPJ-GJZGRUSLSA-N
MW379.52 g/mol
LogP2.58
Rot. Bonds8

About [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate

[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate (PubChem CID 14590834) has the molecular formula C17H33NO6S and a molecular weight of 379.52 g/mol. Its IUPAC name is [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate.

Molecular Properties

Compound Name[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
PubChem CID14590834
Molecular FormulaC17H33NO6S
Molecular Weight379.52 g/mol
Exact Mass379.20
IUPAC Name[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
SMILESCC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCOS(C)(=O)=O
InChIInChI=1S/C17H33NO6S/c1-17(2,3)24-16(20)18-14(12-13-8-6-5-7-9-13)15(19)10-11-23-25(4,21)22/h13-15,19H,5-12H2,1-4H3,(H,18,20)/t14-,15-/m0/s1
InChIKeyHJLVNWCXVBYMPJ-GJZGRUSLSA-N
XLogP2.58
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-nitrobutan-2-yl]carbamate
CID 57286820
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
ethyl 2-[(2S,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]sulfonylacetate
CID 70074513
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
tert-butyl N-(1-cyclohexyl-4-hydroxypentan-3-yl)carbamate
CID 68758091

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
The IUPAC name of [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate (CID 14590834) is [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate.
What is the SMILES notation for [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
The canonical SMILES for [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate is CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCOS(C)(=O)=O.
What is the InChIKey of [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
The InChIKey is HJLVNWCXVBYMPJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H33NO6S/c1-17(2,3)24-16(20)18-14(12-13-8-6-5-7-9-13)15(19)10-11-23-25(4,21)22/h13-15,19H,5-12H2,1-4H3,(H,18,20)/t14-,15-/m0/s1.
What are the key properties of [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate?
[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate has a molecular weight of 379.52 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate is sourced from PubChem (CID 14590834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).