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

C25H38Cl2N2O4S — CID 10530325

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

tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate (PubChem CID 10530325) has the molecular formula C25H38Cl2N2O4S and a molecular weight of 533.56 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
• PubChem CID: 10530325
• Molecular Formula: C25H38Cl2N2O4S
• Molecular Weight: 533.56 g/mol
• Exact Mass: 532.19
• IUPAC Name: tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C25H38Cl2N2O4S/c1-14(2)10-18(21(30)29-20(22(31)28-9)24(3,4)5)19(23(32)33-25(6,7)8)34-17-12-15(26)11-16(27)13-17/h11-14,18-20H,10H2,1-9H3,(H,28,31)(H,29,30)/t18-,19+,20-/m1/s1
• InChIKey: OYHNHCZSNLBYHF-HSALFYBXSA-N
• XLogP: 5.74
• 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	533.56
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate (CID 10530325) is tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate?

The canonical SMILES for tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)OC(C)(C)C)C(C)(C)C.

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

The InChIKey is OYHNHCZSNLBYHF-HSALFYBXSA-N. The full InChI is InChI=1S/C25H38Cl2N2O4S/c1-14(2)10-18(21(30)29-20(22(31)28-9)24(3,4)5)19(23(32)33-25(6,7)8)34-17-12-15(26)11-16(27)13-17/h11-14,18-20H,10H2,1-9H3,(H,28,31)(H,29,30)/t18-,19+,20-/m1/s1.

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

tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate has a molecular weight of 533.56 g/mol, XLogP of 5.74, 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-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate is sourced from PubChem (CID 10530325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).