[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate

C19H22FNO5S2 — CID 171543046

IUPAC[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](CSc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22FNO5S2/c1-28(23,24)26-12-11-17(14-27-18-9-7-16(20)8-10-18)21-19(22)25-13-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyWLIWIHZCPBJMIB-QGZVFWFLSA-N
MW427.52 g/mol
LogP3.58
Rot. Bonds10

About [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate

[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate (PubChem CID 171543046) has the molecular formula C19H22FNO5S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate.

Molecular Properties

Compound Name[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate
PubChem CID171543046
Molecular FormulaC19H22FNO5S2
Molecular Weight427.52 g/mol
Exact Mass427.09
IUPAC Name[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](CSc1ccc(F)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22FNO5S2/c1-28(23,24)26-12-11-17(14-27-18-9-7-16(20)8-10-18)21-19(22)25-13-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3,(H,21,22)/t17-/m1/s1
InChIKeyWLIWIHZCPBJMIB-QGZVFWFLSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 129302825
[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl] methanesulfonate
CID 10664127
[(2R)-2-phenyl-2-(phenylmethoxycarbonylamino)ethyl] methanesulfonate
CID 142462159
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
[(3R)-3-(phenylmethoxycarbonylamino)-4-phenylsulfanylbutyl] 4-nitrobenzoate
CID 142823799
[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] methanesulfonate
CID 90242861
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxybutanoate
CID 25212959
benzyl N-[(2S)-3-hydroxy-1,4-bis(phenylsulfanyl)butan-2-yl]carbamate
CID 57193424
benzyl N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 85273603
[(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propyl] methanesulfonate
CID 11825041
benzyl N-[(2S)-4-morpholin-4-yl-4-oxo-1-phenylsulfanylbutan-2-yl]carbamate
CID 124645577
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexyl] methanesulfonate
CID 135204248

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
The IUPAC name of [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate (CID 171543046) is [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate.
What is the SMILES notation for [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
The canonical SMILES for [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate is CS(=O)(=O)OCC[C@H](CSc1ccc(F)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
The InChIKey is WLIWIHZCPBJMIB-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22FNO5S2/c1-28(23,24)26-12-11-17(14-27-18-9-7-16(20)8-10-18)21-19(22)25-13-15-5-3-2-4-6-15/h2-10,17H,11-14H2,1H3,(H,21,22)/t17-/m1/s1.
What are the key properties of [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate?
[(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate has a molecular weight of 427.52 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-(4-fluorophenyl)sulfanyl-3-(phenylmethoxycarbonylamino)butyl] methanesulfonate is sourced from PubChem (CID 171543046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).