tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate

C23H26F3N3O4S — CID 67782192

IUPACtert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2cccc(SC(F)(F)F)c2)c1
InChIInChI=1S/C23H26F3N3O4S/c1-15-7-5-8-16(11-15)28-21(32)27-13-19(30)29(14-20(31)33-22(2,3)4)17-9-6-10-18(12-17)34-23(24,25)26/h5-12H,13-14H2,1-4H3,(H2,27,28,32)
InChIKeyZAMBDUNVPATALL-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.10
Rot. Bonds7

About tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate

tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate (PubChem CID 67782192) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate
PubChem CID67782192
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Nametert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate
SMILESCc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2cccc(SC(F)(F)F)c2)c1
InChIInChI=1S/C23H26F3N3O4S/c1-15-7-5-8-16(11-15)28-21(32)27-13-19(30)29(14-20(31)33-22(2,3)4)17-9-6-10-18(12-17)34-23(24,25)26/h5-12H,13-14H2,1-4H3,(H2,27,28,32)
InChIKeyZAMBDUNVPATALL-UHFFFAOYSA-N
XLogP5.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate?
The IUPAC name of tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate (CID 67782192) is tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate.
What is the SMILES notation for tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate?
The canonical SMILES for tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate is Cc1cccc(NC(=O)NCC(=O)N(CC(=O)OC(C)(C)C)c2cccc(SC(F)(F)F)c2)c1.
What is the InChIKey of tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate?
The InChIKey is ZAMBDUNVPATALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-15-7-5-8-16(11-15)28-21(32)27-13-19(30)29(14-20(31)33-22(2,3)4)17-9-6-10-18(12-17)34-23(24,25)26/h5-12H,13-14H2,1-4H3,(H2,27,28,32).
What are the key properties of tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate?
tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate has a molecular weight of 497.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[N-[2-[(3-methylphenyl)carbamoylamino]acetyl]-3-(trifluoromethylsulfanyl)anilino]acetate is sourced from PubChem (CID 67782192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).