tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

C23H29FN2O4S — CID 69492394

IUPACtert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C23H29FN2O4S/c1-23(2,3)30-22(28)26-20(12-13-31-4)21(27)25-18-8-10-19(11-9-18)29-15-16-6-5-7-17(24)14-16/h5-11,14,20H,12-13,15H2,1-4H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyLDDXHQRAYXEWCP-FQEVSTJZSA-N
MW448.56 g/mol
LogP4.99
Rot. Bonds9

About tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (PubChem CID 69492394) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
PubChem CID69492394
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Nametert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
SMILESCSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C23H29FN2O4S/c1-23(2,3)30-22(28)26-20(12-13-31-4)21(27)25-18-8-10-19(11-9-18)29-15-16-6-5-7-17(24)14-16/h5-11,14,20H,12-13,15H2,1-4H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKeyLDDXHQRAYXEWCP-FQEVSTJZSA-N
XLogP4.99
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-(4-cyanoanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 57186156
tert-butyl N-[(2S)-1-(3-chloroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 10937249
2-(carbamoylamino)-4-methylsulfanyl-N-(4-phenylmethoxyphenyl)butanamide
CID 4781913
methyl 4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 36708294
2-chloro-N-[1-[3-[(3-fluorophenoxy)methyl]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 55654046
(4-acetamidophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 66916750
tert-butyl N-[(2S)-3-hydroxy-1-[4-[(4-iodophenyl)methoxy]anilino]-1-oxopropan-2-yl]carbamate
CID 143188420
ethyl N-[4-[(3-fluorophenyl)methoxy]phenyl]carbamate
CID 110359980
tert-butyl N-[4-methylsulfanyl-1-oxo-1-[3-(6-oxo-1H-pyridazin-3-yl)anilino]butan-2-yl]carbamate
CID 49034156
3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]methyl]benzoic acid
CID 108767626
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
N-(4-tert-butylphenyl)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 24639191

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate (CID 69492394) is tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LDDXHQRAYXEWCP-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-23(2,3)30-22(28)26-20(12-13-31-4)21(27)25-18-8-10-19(11-9-18)29-15-16-6-5-7-17(24)14-16/h5-11,14,20H,12-13,15H2,1-4H3,(H,25,27)(H,26,28)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate has a molecular weight of 448.56 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[(3-fluorophenyl)methoxy]anilino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 69492394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).