methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate

C17H22F3NO7S — CID 88584983

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(OS(C)(=O)=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO7S/c1-17(2,3)27-16(23)21-13(8-14(22)26-4)15(28-29(5,24)25)9-6-11(19)12(20)7-10(9)18/h6-7,13,15H,8H2,1-5H3,(H,21,23)
InChIKeyOJULHSVETLUHIU-UHFFFAOYSA-N
MW441.42 g/mol
LogP2.58
Rot. Bonds7

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 88584983) has the molecular formula C17H22F3NO7S and a molecular weight of 441.42 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID88584983
Molecular FormulaC17H22F3NO7S
Molecular Weight441.42 g/mol
Exact Mass441.11
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(OS(C)(=O)=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO7S/c1-17(2,3)27-16(23)21-13(8-14(22)26-4)15(28-29(5,24)25)9-6-11(19)12(20)7-10(9)18/h6-7,13,15H,8H2,1-5H3,(H,21,23)
InChIKeyOJULHSVETLUHIU-UHFFFAOYSA-N
XLogP2.58
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
benzyl (3S)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 51354787
[(1S,2S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(4-methylsulfonylphenyl)propyl] methanesulfonate
CID 122659375
methyl (3R)-3-(4-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118046253
methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 101382331
methyl (3S,4S)-6-methyl-3-[(4-methylphenyl)sulfonylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 11328197
[(3R,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypent-1-en-3-yl] methanesulfonate
CID 134871262
6-O-tert-butyl 1-O-methyl (3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)hexanedioate
CID 50994238
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
methyl (3S)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 166849280
methyl (3R)-4-methyl-3-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino]pentanoate
CID 102173101

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate (CID 88584983) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate is COC(=O)CC(NC(=O)OC(C)(C)C)C(OS(C)(=O)=O)c1cc(F)c(F)cc1F.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is OJULHSVETLUHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO7S/c1-17(2,3)27-16(23)21-13(8-14(22)26-4)15(28-29(5,24)25)9-6-11(19)12(20)7-10(9)18/h6-7,13,15H,8H2,1-5H3,(H,21,23).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 441.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 88584983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).