[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

C17H23FN2O6S — CID 8944802

IUPAC[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H23FN2O6S/c1-11(15(22)19-16(23)20-17(2,3)4)26-14(21)9-10-27(24,25)13-7-5-12(18)6-8-13/h5-8,11H,9-10H2,1-4H3,(H2,19,20,22,23)/t11-/m0/s1
InChIKeyWGGQATHAHXIHRY-NSHDSACASA-N
MW402.44 g/mol
LogP1.55
Rot. Bonds6

About [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate

[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (PubChem CID 8944802) has the molecular formula C17H23FN2O6S and a molecular weight of 402.44 g/mol. Its IUPAC name is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
PubChem CID8944802
Molecular FormulaC17H23FN2O6S
Molecular Weight402.44 g/mol
Exact Mass402.13
IUPAC Name[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate
SMILESC[C@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C17H23FN2O6S/c1-11(15(22)19-16(23)20-17(2,3)4)26-14(21)9-10-27(24,25)13-7-5-12(18)6-8-13/h5-8,11H,9-10H2,1-4H3,(H2,19,20,22,23)/t11-/m0/s1
InChIKeyWGGQATHAHXIHRY-NSHDSACASA-N
XLogP1.55
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The IUPAC name of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate (CID 8944802) is [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate.
What is the SMILES notation for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The canonical SMILES for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is C[C@H](OC(=O)CCS(=O)(=O)c1ccc(F)cc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
The InChIKey is WGGQATHAHXIHRY-NSHDSACASA-N. The full InChI is InChI=1S/C17H23FN2O6S/c1-11(15(22)19-16(23)20-17(2,3)4)26-14(21)9-10-27(24,25)13-7-5-12(18)6-8-13/h5-8,11H,9-10H2,1-4H3,(H2,19,20,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate?
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate has a molecular weight of 402.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfonylpropanoate is sourced from PubChem (CID 8944802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).