2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid

C20H26F3NO9S — CID 154287437

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
SMILESCC(C)(C)OC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(=O)O
InChIInChI=1S/C20H26F3NO9S/c1-19(2,3)33-18(29)24-15(17(27)28)10-12(16(25)26)6-5-9-32-34(30,31)14-8-4-7-13(11-14)20(21,22)23/h4,7-8,11-12,15H,5-6,9-10H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeySPARCPWTFZKAAZ-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.26
Rot. Bonds11

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid (PubChem CID 154287437) has the molecular formula C20H26F3NO9S and a molecular weight of 513.49 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
PubChem CID154287437
Molecular FormulaC20H26F3NO9S
Molecular Weight513.49 g/mol
Exact Mass513.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
SMILESCC(C)(C)OC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(=O)O
InChIInChI=1S/C20H26F3NO9S/c1-19(2,3)33-18(29)24-15(17(27)28)10-12(16(25)26)6-5-9-32-34(30,31)14-8-4-7-13(11-14)20(21,22)23/h4,7-8,11-12,15H,5-6,9-10H2,1-3H3,(H,24,29)(H,25,26)(H,27,28)
InChIKeySPARCPWTFZKAAZ-UHFFFAOYSA-N
XLogP3.26
TPSA156.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ditert-butyl 2-[3-[3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 134838014
Ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 44608781
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoic acid
CID 53881028
2,3-Ditert-butyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
CID 87241492
Ditert-butyl 2-(butoxycarbonylamino)-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioate
CID 87241519
2-(Butoxycarbonylamino)-2,3-ditert-butyl-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid
CID 87241520
(2S)-6-amino-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorohexanoic acid;4-methylbenzenesulfonic acid
CID 89919163
2-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-5-(trifluoromethyl)benzenesulfonic acid
CID 141060917
(4S)-5-[2-(4-methylphenyl)sulfonyloxyethoxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 134888790
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[3-(fluorosulfonyl)phenyl]propanoic acid
CID 167730953
Ditert-butyl 2-[3-(3-methylphenyl)sulfonyloxypropyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 58298646
Di-tert-butyl (2S,4S)-N-(tert-butoxycarbonyl)-4-[3-(tosyloxy)propy]-glutamate
CID 59575466

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid (CID 154287437) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid is CC(C)(C)OC(=O)NC(CC(CCCOS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
The InChIKey is SPARCPWTFZKAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO9S/c1-19(2,3)33-18(29)24-15(17(27)28)10-12(16(25)26)6-5-9-32-34(30,31)14-8-4-7-13(11-14)20(21,22)23/h4,7-8,11-12,15H,5-6,9-10H2,1-3H3,(H,24,29)(H,25,26)(H,27,28).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid has a molecular weight of 513.49 g/mol, XLogP of 3.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[3-(trifluoromethyl)phenyl]sulfonyloxypropyl]pentanedioic acid is sourced from PubChem (CID 154287437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).