tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate

C23H26ClFN2O4 — CID 139461500

IUPACtert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate
SMILESC[C@H](C=O)[C@@H](CNc1cc(Cl)ccc1C(=O)c1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26ClFN2O4/c1-14(13-28)20(27-22(30)31-23(2,3)4)12-26-19-11-15(24)9-10-17(19)21(29)16-7-5-6-8-18(16)25/h5-11,13-14,20,26H,12H2,1-4H3,(H,27,30)/t14-,20-/m1/s1
InChIKeyXPUQDSCMOOVHPF-JLTOFOAXSA-N
MW448.92 g/mol
LogP4.85
Rot. Bonds8

About tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate (PubChem CID 139461500) has the molecular formula C23H26ClFN2O4 and a molecular weight of 448.92 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate
PubChem CID139461500
Molecular FormulaC23H26ClFN2O4
Molecular Weight448.92 g/mol
Exact Mass448.16
IUPAC Nametert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate
SMILESC[C@H](C=O)[C@@H](CNc1cc(Cl)ccc1C(=O)c1ccccc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H26ClFN2O4/c1-14(13-28)20(27-22(30)31-23(2,3)4)12-26-19-11-15(24)9-10-17(19)21(29)16-7-5-6-8-18(16)25/h5-11,13-14,20,26H,12H2,1-4H3,(H,27,30)/t14-,20-/m1/s1
InChIKeyXPUQDSCMOOVHPF-JLTOFOAXSA-N
XLogP4.85
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate (CID 139461500) is tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate is C[C@H](C=O)[C@@H](CNc1cc(Cl)ccc1C(=O)c1ccccc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
The InChIKey is XPUQDSCMOOVHPF-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H26ClFN2O4/c1-14(13-28)20(27-22(30)31-23(2,3)4)12-26-19-11-15(24)9-10-17(19)21(29)16-7-5-6-8-18(16)25/h5-11,13-14,20,26H,12H2,1-4H3,(H,27,30)/t14-,20-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate has a molecular weight of 448.92 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[5-chloro-2-(2-fluorobenzoyl)anilino]-3-methyl-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139461500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).