tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate

C28H36ClNO4S — CID 68860532

IUPACtert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(SC(C)(C)C(=O)OC(C)(C)C)c(Cl)cc2C1
InChIInChI=1S/C28H36ClNO4S/c1-8-30(26(32)33-22-13-9-18(2)10-14-22)21-12-11-19-17-24(23(29)16-20(19)15-21)35-28(6,7)25(31)34-27(3,4)5/h9-10,13-14,16-17,21H,8,11-12,15H2,1-7H3
InChIKeyJRWPACVEFKTCQJ-UHFFFAOYSA-N
MW518.12 g/mol
LogP7.24
Rot. Bonds6

About tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate

tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate (PubChem CID 68860532) has the molecular formula C28H36ClNO4S and a molecular weight of 518.12 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate
PubChem CID68860532
Molecular FormulaC28H36ClNO4S
Molecular Weight518.12 g/mol
Exact Mass517.21
IUPAC Nametert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate
SMILESCCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(SC(C)(C)C(=O)OC(C)(C)C)c(Cl)cc2C1
InChIInChI=1S/C28H36ClNO4S/c1-8-30(26(32)33-22-13-9-18(2)10-14-22)21-12-11-19-17-24(23(29)16-20(19)15-21)35-28(6,7)25(31)34-27(3,4)5/h9-10,13-14,16-17,21H,8,11-12,15H2,1-7H3
InChIKeyJRWPACVEFKTCQJ-UHFFFAOYSA-N
XLogP7.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.12
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-Chloro-6-[ethyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 60108102
2-{6-[Ethyl-(4-trifluoromethoxyphenoxycarbonyl)-amino]-5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl}-2-methylpropionic acid tert-butyl ester
CID 68859896
6-(4-acetoxybenzylthio)-3-tert-butoxycarbonyl-7-chloro-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 57656056
2-[[3-Chloro-6-[(4-chlorophenoxy)carbonyl-ethylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59693388
2-[[3-Chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59693394
Tert-butyl 2-[[3-chloro-6-[ethyl-(2-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate
CID 69644954
2-[[3-Chloro-6-[(4-chlorophenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 89185506
Tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfanyl]-2-methylpropanoate
CID 91200826
(4-chlorophenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate
CID 141090693
(4-methylphenyl) N-(7-chloro-6-sulfanyl-1,2,3,4-tetrahydronaphthalen-2-yl)-N-ethylcarbamate
CID 141090710
2-[[3-Chloro-6-[[3-(4-chlorophenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 142777950
2-[[3-Chloro-6-[[3-(4-methylphenoxy)-3-oxopropyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoic acid
CID 142777955

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
The IUPAC name of tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate (CID 68860532) is tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate is CCN(C(=O)Oc1ccc(C)cc1)C1CCc2cc(SC(C)(C)C(=O)OC(C)(C)C)c(Cl)cc2C1.
What is the InChIKey of tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
The InChIKey is JRWPACVEFKTCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClNO4S/c1-8-30(26(32)33-22-13-9-18(2)10-14-22)21-12-11-19-17-24(23(29)16-20(19)15-21)35-28(6,7)25(31)34-27(3,4)5/h9-10,13-14,16-17,21H,8,11-12,15H2,1-7H3.
What are the key properties of tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate?
tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate has a molecular weight of 518.12 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-chloro-6-[ethyl-(4-methylphenoxy)carbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]sulfanyl]-2-methylpropanoate is sourced from PubChem (CID 68860532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).