methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C18H27NO7S — CID 15933197

IUPACmethyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)CC[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7S/c1-13-6-9-15(10-7-13)27(22,23)25-12-14(8-11-16(20)24-5)19-17(21)26-18(2,3)4/h6-7,9-10,14H,8,11-12H2,1-5H3,(H,19,21)/t14-/m1/s1
InChIKeyNVVWJSURGDRQLC-CQSZACIVSA-N
MW401.48 g/mol
LogP2.55
Rot. Bonds8

About methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 15933197) has the molecular formula C18H27NO7S and a molecular weight of 401.48 g/mol. Its IUPAC name is methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID15933197
Molecular FormulaC18H27NO7S
Molecular Weight401.48 g/mol
Exact Mass401.15
IUPAC Namemethyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)CC[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO7S/c1-13-6-9-15(10-7-13)27(22,23)25-12-14(8-11-16(20)24-5)19-17(21)26-18(2,3)4/h6-7,9-10,14H,8,11-12H2,1-5H3,(H,19,21)/t14-/m1/s1
InChIKeyNVVWJSURGDRQLC-CQSZACIVSA-N
XLogP2.55
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tos-lys(boc)-OH
CID 3013735
(S)-Methyl 2-((tert-butoxycarbonyl)amino)-3-(tosyloxy)propanoate
CID 7009424
tert-butyl N-{2-[(4-methylbenzenesulfonyl)oxy]ethyl}carbamate
CID 10781634
trans-4-(tert-Butoxycarbonylamino)cyclohexyl 4-methylbenzenesulphonate
CID 20819623
Na-Tosyl-Ne-Boc-L-lysine
CID 49823248
2-Tert-butoxycarbonylamino-3-(toluene-4-sulfonyloxy)-propionic acid methyl ester
CID 2818162
[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] 4-methylbenzenesulfonate
CID 135049948
Methyl(4S)-4-[(tert-butoxy)carbonylamino]-5-[(4-methylphenyl)sulfonyloxy]pentanoate
CID 15933198
N-[(1,1-Dimethylethoxy)carbonyl]-O-[(4-methylphenyl)sulfonyl]-L-homoserine methyl ester
CID 29974664
Ethyl 4-[(tert-butoxycarbonyl)amino]-2,2-difluoro-3-{[(4-methylphenyl)sulfonyl]oxy}butanoate
CID 58349842
2,2-Difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 88926913
Ethyl 2,2-difluoro-3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;ZINC
CID 157600708

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 15933197) is methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)CC[C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is NVVWJSURGDRQLC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H27NO7S/c1-13-6-9-15(10-7-13)27(22,23)25-12-14(8-11-16(20)24-5)19-17(21)26-18(2,3)4/h6-7,9-10,14H,8,11-12H2,1-5H3,(H,19,21)/t14-/m1/s1.
What are the key properties of methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 401.48 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-5-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 15933197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).