tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate

C22H26F2N4O4 — CID 90063720

IUPACtert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1ccc(F)cc1
InChIInChI=1S/C22H26F2N4O4/c1-5-16(26-21(31)32-22(2,3)4)19(29)25-17-8-6-7-15(24)18(17)20(30)28-27-14-11-9-13(23)10-12-14/h6-12,16,27H,5H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)/t16-/m0/s1
InChIKeyCDGNQWWKALOJLR-INIZCTEOSA-N
MW448.47 g/mol
LogP3.96
Rot. Bonds7

About tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate (PubChem CID 90063720) has the molecular formula C22H26F2N4O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate
PubChem CID90063720
Molecular FormulaC22H26F2N4O4
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Nametert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1ccc(F)cc1
InChIInChI=1S/C22H26F2N4O4/c1-5-16(26-21(31)32-22(2,3)4)19(29)25-17-8-6-7-15(24)18(17)20(30)28-27-14-11-9-13(23)10-12-14/h6-12,16,27H,5H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)/t16-/m0/s1
InChIKeyCDGNQWWKALOJLR-INIZCTEOSA-N
XLogP3.96
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate (CID 90063720) is tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc(F)c1C(=O)NNc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
The InChIKey is CDGNQWWKALOJLR-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26F2N4O4/c1-5-16(26-21(31)32-22(2,3)4)19(29)25-17-8-6-7-15(24)18(17)20(30)28-27-14-11-9-13(23)10-12-14/h6-12,16,27H,5H2,1-4H3,(H,25,29)(H,26,31)(H,28,30)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate has a molecular weight of 448.47 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[3-fluoro-2-[(4-fluoroanilino)carbamoyl]anilino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90063720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).