tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate

C23H26ClFN2O4 — CID 139461498

IUPACtert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](C)C(=O)Nc1cc(Cl)ccc1C(=O)c1ccccc1F
InChIInChI=1S/C23H26ClFN2O4/c1-13(14(2)26-22(30)31-23(3,4)5)21(29)27-19-12-15(24)10-11-17(19)20(28)16-8-6-7-9-18(16)25/h6-14H,1-5H3,(H,26,30)(H,27,29)/t13-,14-/m0/s1
InChIKeyGDPAGVGINRUPDD-KBPBESRZSA-N
MW448.92 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 139461498) has the molecular formula C23H26ClFN2O4 and a molecular weight of 448.92 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate
PubChem CID139461498
Molecular FormulaC23H26ClFN2O4
Molecular Weight448.92 g/mol
Exact Mass448.16
IUPAC Nametert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](C)C(=O)Nc1cc(Cl)ccc1C(=O)c1ccccc1F
InChIInChI=1S/C23H26ClFN2O4/c1-13(14(2)26-22(30)31-23(3,4)5)21(29)27-19-12-15(24)10-11-17(19)20(28)16-8-6-7-9-18(16)25/h6-14H,1-5H3,(H,26,30)(H,27,29)/t13-,14-/m0/s1
InChIKeyGDPAGVGINRUPDD-KBPBESRZSA-N
XLogP5.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.92
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate (CID 139461498) is tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@H](C)C(=O)Nc1cc(Cl)ccc1C(=O)c1ccccc1F.
What is the InChIKey of tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
The InChIKey is GDPAGVGINRUPDD-KBPBESRZSA-N. The full InChI is InChI=1S/C23H26ClFN2O4/c1-13(14(2)26-22(30)31-23(3,4)5)21(29)27-19-12-15(24)10-11-17(19)20(28)16-8-6-7-9-18(16)25/h6-14H,1-5H3,(H,26,30)(H,27,29)/t13-,14-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 448.92 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-4-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139461498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).