methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C19H28FNO7S — CID 175423574

IUPACmethyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C(C)(C)CC(Cc1ccc(OS(=O)(=O)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28FNO7S/c1-18(2,3)27-17(23)21-14(12-19(4,5)16(22)26-6)11-13-7-9-15(10-8-13)28-29(20,24)25/h7-10,14H,11-12H2,1-6H3,(H,21,23)
InChIKeyVWVXNRFEJUFTLI-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.30
Rot. Bonds8

About methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 175423574) has the molecular formula C19H28FNO7S and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Namemethyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID175423574
Molecular FormulaC19H28FNO7S
Molecular Weight433.50 g/mol
Exact Mass433.16
IUPAC Namemethyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOC(=O)C(C)(C)CC(Cc1ccc(OS(=O)(=O)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H28FNO7S/c1-18(2,3)27-17(23)21-14(12-19(4,5)16(22)26-6)11-13-7-9-15(10-8-13)28-29(20,24)25/h7-10,14H,11-12H2,1-6H3,(H,21,23)
InChIKeyVWVXNRFEJUFTLI-UHFFFAOYSA-N
XLogP3.30
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Related Compounds

5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
4-[4-(benzenesulfonyloxy)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 23034190
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoic acid
CID 21345421
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446314
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfonyloxyphenyl)propanoate
CID 46181731
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl] trifluoromethanesulfonate
CID 130358233
[4-[2-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] 4-methylbenzenesulfonate
CID 23034069
5-[4-(benzenesulfonyloxy)phenyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 91405478
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 175423574) is methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COC(=O)C(C)(C)CC(Cc1ccc(OS(=O)(=O)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is VWVXNRFEJUFTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO7S/c1-18(2,3)27-17(23)21-14(12-19(4,5)16(22)26-6)11-13-7-9-15(10-8-13)28-29(20,24)25/h7-10,14H,11-12H2,1-6H3,(H,21,23).
What are the key properties of methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 433.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorosulfonyloxyphenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 175423574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).