tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate

C17H26N2O4S — CID 156858830

IUPACtert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
SMILESCSc1cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(21)19-12(8-9-15(18)20)11-22-13-6-5-7-14(10-13)24-4/h5-7,10,12H,8-9,11H2,1-4H3,(H2,18,20)(H,19,21)
InChIKeyKLWPXAVQYXIRQW-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.95
Rot. Bonds8

About tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate (PubChem CID 156858830) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
PubChem CID156858830
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate
SMILESCSc1cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C17H26N2O4S/c1-17(2,3)23-16(21)19-12(8-9-15(18)20)11-22-13-6-5-7-14(10-13)24-4/h5-7,10,12H,8-9,11H2,1-4H3,(H2,18,20)(H,19,21)
InChIKeyKLWPXAVQYXIRQW-UHFFFAOYSA-N
XLogP2.95
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]phenyl]pentanoate
CID 166012938
tert-butyl N-[5-amino-1-(3-bromo-2,5-difluorophenoxy)-5-oxopentan-2-yl]carbamate
CID 166747998
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl N-[5-amino-1-[2-fluoro-3-(4-hydroxybutyl)phenoxy]-5-oxopentan-2-yl]carbamate
CID 166748072
tert-butyl N-[5-amino-1-[(2-bromophenyl)methoxy]-5-oxopentan-2-yl]carbamate
CID 155707526
tert-butyl N-[(2S)-1,5-diamino-5-oxopentan-2-yl]carbamate
CID 176793158
4-[3-[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-chlorophenyl]-2-methylbutanoic acid
CID 175390800
methyl 3-(3-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118862695
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-5-chlorophenyl]hexanoate
CID 155189749
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2-fluoro-6-methylphenyl]hexanoate
CID 155189175
(3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 7010014
methyl 6-[3-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentoxy]-2,6-difluorophenyl]hex-5-ynoate
CID 155189721

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate (CID 156858830) is tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate is CSc1cccc(OCC(CCC(N)=O)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate?
The InChIKey is KLWPXAVQYXIRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-17(2,3)23-16(21)19-12(8-9-15(18)20)11-22-13-6-5-7-14(10-13)24-4/h5-7,10,12H,8-9,11H2,1-4H3,(H2,18,20)(H,19,21).
What are the key properties of tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate?
tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate has a molecular weight of 354.47 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-1-(3-methylsulfanylphenoxy)-5-oxopentan-2-yl]carbamate is sourced from PubChem (CID 156858830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).