tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate

C21H29Cl2F3N2O5 — CID 58696283

About tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate (PubChem CID 58696283) has the molecular formula C21H29Cl2F3N2O5 and a molecular weight of 517.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate
• PubChem CID: 58696283
• Molecular Formula: C21H29Cl2F3N2O5
• Molecular Weight: 517.37 g/mol
• Exact Mass: 516.14
• IUPAC Name: tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate
• SMILES: CN(C[C@](CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)CC(F)(F)F
• InChI: InChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)33-18(32)28(5)20(9-14(30)11-29,13-6-7-15(22)16(23)8-13)12-27(4)17(31)10-21(24,25)26/h6-8,14,29-30H,9-12H2,1-5H3/t14?,20-/m1/s1
• InChIKey: SNPKXOOKZTVMOO-YBMSBYLISA-N
• XLogP: 4.21
• TPSA: 90.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.37
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate (CID 58696283) is tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate is CN(C[C@](CC(O)CO)(c1ccc(Cl)c(Cl)c1)N(C)C(=O)OC(C)(C)C)C(=O)CC(F)(F)F.

What is the InChIKey of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?

The InChIKey is SNPKXOOKZTVMOO-YBMSBYLISA-N. The full InChI is InChI=1S/C21H29Cl2F3N2O5/c1-19(2,3)33-18(32)28(5)20(9-14(30)11-29,13-6-7-15(22)16(23)8-13)12-27(4)17(31)10-21(24,25)26/h6-8,14,29-30H,9-12H2,1-5H3/t14?,20-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate has a molecular weight of 517.37 g/mol, XLogP of 4.21, 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)-2-(3,4-dichlorophenyl)-4,5-dihydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 58696283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).