tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate

C28H38N2O7S — CID 10347427

IUPACtert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
SMILESCCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C28H38N2O7S/c1-5-36-26(32)19-30(22-13-7-6-8-14-22)27(33)24(18-25(31)37-28(2,3)4)29-38(34,35)23-16-15-20-11-9-10-12-21(20)17-23/h9-12,15-17,22,24,29H,5-8,13-14,18-19H2,1-4H3/t24-/m0/s1
InChIKeyUCWOHPGYHDIRCL-DEOSSOPVSA-N
MW546.69 g/mol
LogP3.94
Rot. Bonds10

About tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate

tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (PubChem CID 10347427) has the molecular formula C28H38N2O7S and a molecular weight of 546.69 g/mol. Its IUPAC name is tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
PubChem CID10347427
Molecular FormulaC28H38N2O7S
Molecular Weight546.69 g/mol
Exact Mass546.24
IUPAC Nametert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
SMILESCCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1
InChIInChI=1S/C28H38N2O7S/c1-5-36-26(32)19-30(22-13-7-6-8-14-22)27(33)24(18-25(31)37-28(2,3)4)29-38(34,35)23-16-15-20-11-9-10-12-21(20)17-23/h9-12,15-17,22,24,29H,5-8,13-14,18-19H2,1-4H3/t24-/m0/s1
InChIKeyUCWOHPGYHDIRCL-DEOSSOPVSA-N
XLogP3.94
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 19082833
tert-butyl (3S)-4-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate
CID 67673065
(3S)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 10002339
tert-butyl (3S)-4-[cyclobutyl-(2-ethoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 70057289
(3S)-4-[(2-ethoxy-2-oxoethyl)-pentylamino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoic acid
CID 54159959
methyl 3-cyclohexyl-2-(naphthalen-2-ylsulfonylamino)propanoate
CID 3263184
tert-butyl (3S)-4-[cyclopropyl-(2-ethoxy-2-oxoethyl)amino]-4-oxo-3-(pentanoylamino)butanoate
CID 70077705
(2S)-3-(4-cyanophenyl)-N-cyclopentyl-N-ethyl-2-(naphthalen-2-ylsulfonylamino)propanamide
CID 54212480
ethyl 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]acetate;hydrochloride
CID 45261831
ethyl (2R)-2-(3-hydroxycycloheptyl)-2-(naphthalen-2-ylsulfonylamino)acetate
CID 70236207
ethyl 1-[(2S)-2-(naphthalen-2-ylsulfonylamino)-4-oxo-4-phenylmethoxybutanoyl]piperidine-4-carboxylate
CID 10460272
ethyl 2-[[(2S)-4-amino-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]-methylamino]-2-[(3S)-1-carbamimidoylpiperidin-3-yl]propanoate;hydrochloride
CID 67672887

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate (CID 10347427) is tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is CCOC(=O)CN(C(=O)[C@H](CC(=O)OC(C)(C)C)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCCC1.
What is the InChIKey of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
The InChIKey is UCWOHPGYHDIRCL-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H38N2O7S/c1-5-36-26(32)19-30(22-13-7-6-8-14-22)27(33)24(18-25(31)37-28(2,3)4)29-38(34,35)23-16-15-20-11-9-10-12-21(20)17-23/h9-12,15-17,22,24,29H,5-8,13-14,18-19H2,1-4H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate?
tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate has a molecular weight of 546.69 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[cyclohexyl-(2-ethoxy-2-oxoethyl)amino]-3-(naphthalen-2-ylsulfonylamino)-4-oxobutanoate is sourced from PubChem (CID 10347427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).