tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate

C25H38ClFN2O4S — CID 10697209

About tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate

tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate (PubChem CID 10697209) has the molecular formula C25H38ClFN2O4S and a molecular weight of 517.11 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
• PubChem CID: 10697209
• Molecular Formula: C25H38ClFN2O4S
• Molecular Weight: 517.11 g/mol
• Exact Mass: 516.22
• IUPAC Name: tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
• SMILES: CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C25H38ClFN2O4S/c1-14(2)12-16(21(30)29-20(22(31)28-9)24(3,4)5)19(23(32)33-25(6,7)8)34-18-11-10-15(27)13-17(18)26/h10-11,13-14,16,19-20H,12H2,1-9H3,(H,28,31)(H,29,30)/t16-,19+,20-/m1/s1
• InChIKey: HDVHLOZVFWHUGA-LSTHTHJFSA-N
• XLogP: 5.22
• TPSA: 84.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.11
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

The IUPAC name of tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate (CID 10697209) is tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate.

What is the SMILES notation for tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

The canonical SMILES for tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

The InChIKey is HDVHLOZVFWHUGA-LSTHTHJFSA-N. The full InChI is InChI=1S/C25H38ClFN2O4S/c1-14(2)12-16(21(30)29-20(22(31)28-9)24(3,4)5)19(23(32)33-25(6,7)8)34-18-11-10-15(27)13-17(18)26/h10-11,13-14,16,19-20H,12H2,1-9H3,(H,28,31)(H,29,30)/t16-,19+,20-/m1/s1.

What are the key properties of tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 517.11 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-(2-chloro-4-fluorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 10697209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).