tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate

C17H26N2O6S — CID 166058461

IUPACtert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](CNC(=O)OC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O6S/c1-6-26(22,23)13-9-7-12(8-10-13)14(11-18-15(20)24-5)19-16(21)25-17(2,3)4/h7-10,14H,6,11H2,1-5H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyAQTLCJIIJNMTQT-AWEZNQCLSA-N
MW386.47 g/mol
LogP2.40
Rot. Bonds6

About tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate

tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate (PubChem CID 166058461) has the molecular formula C17H26N2O6S and a molecular weight of 386.47 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate
PubChem CID166058461
Molecular FormulaC17H26N2O6S
Molecular Weight386.47 g/mol
Exact Mass386.15
IUPAC Nametert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](CNC(=O)OC)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O6S/c1-6-26(22,23)13-9-7-12(8-10-13)14(11-18-15(20)24-5)19-16(21)25-17(2,3)4/h7-10,14H,6,11H2,1-5H3,(H,18,20)(H,19,21)/t14-/m0/s1
InChIKeyAQTLCJIIJNMTQT-AWEZNQCLSA-N
XLogP2.40
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-(cyclopropylmethylsulfonyl)phenyl]-2-hydroxyethyl]carbamate
CID 175606416
tert-butyl N-[2-(methylamino)-1-phenylethyl]carbamate
CID 74220322
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]amino]butanoic acid
CID 107241106
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
tert-butyl N-[2-(butylamino)-1-phenylethyl]carbamate
CID 107241116
3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2734583
tert-butyl N-[(1R)-2-hydroxy-1-(4-methylsulfanylphenyl)ethyl]carbamate
CID 142503477
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 87297630

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate (CID 166058461) is tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate is CCS(=O)(=O)c1ccc([C@H](CNC(=O)OC)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate?
The InChIKey is AQTLCJIIJNMTQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O6S/c1-6-26(22,23)13-9-7-12(8-10-13)14(11-18-15(20)24-5)19-16(21)25-17(2,3)4/h7-10,14H,6,11H2,1-5H3,(H,18,20)(H,19,21)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate?
tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate has a molecular weight of 386.47 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(4-ethylsulfonylphenyl)-2-(methoxycarbonylamino)ethyl]carbamate is sourced from PubChem (CID 166058461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).