tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate

C26H35Cl2NO5S — CID 118675452

IUPACtert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate
SMILESCC(C)(C)CN(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccccc1S(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35Cl2NO5S/c1-25(2,3)16-29(24(31)34-26(4,5)6)15-19(17-12-13-20(27)21(28)14-17)23(30)18-10-8-9-11-22(18)35(7,32)33/h8-14,19,23,30H,15-16H2,1-7H3/t19-,23+/m0/s1
InChIKeyGRBMRBPQLWLLHG-WMZHIEFXSA-N
MW544.54 g/mol
LogP6.50
Rot. Bonds7

About tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate

tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate (PubChem CID 118675452) has the molecular formula C26H35Cl2NO5S and a molecular weight of 544.54 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate
PubChem CID118675452
Molecular FormulaC26H35Cl2NO5S
Molecular Weight544.54 g/mol
Exact Mass543.16
IUPAC Nametert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate
SMILESCC(C)(C)CN(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccccc1S(C)(=O)=O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35Cl2NO5S/c1-25(2,3)16-29(24(31)34-26(4,5)6)15-19(17-12-13-20(27)21(28)14-17)23(30)18-10-8-9-11-22(18)35(7,32)33/h8-14,19,23,30H,15-16H2,1-7H3/t19-,23+/m0/s1
InChIKeyGRBMRBPQLWLLHG-WMZHIEFXSA-N
XLogP6.50
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate with MolForge

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Related Compounds

tert-butyl N-(2,2-dihydroxyethyl)-N-(2,2-dimethylpropyl)carbamate
CID 143525018
[(2S,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfanylphenyl)propyl]-methylcarbamic acid
CID 118675680
tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
CID 22452656
3-amino-2-(3,4-dichlorophenyl)-1-(2-methylphenyl)propan-1-ol
CID 65190727
tert-butyl N-[(6R)-6-(2-chlorophenyl)-6-hydroxy-2-methylhexan-2-yl]-N-methylcarbamate
CID 155134956
[2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methoxyphenyl)propyl]carbamic acid
CID 118675649
[(2S,3S)-3-(3-aminophenyl)-2-(3,4-dichlorophenyl)-3-hydroxypropyl]-tert-butylcarbamic acid
CID 118675689
1,2-dichloro-4-(2-methylsulfonylphenyl)benzene
CID 57061474
tert-butyl N-benzyl-N-[3-(3,4-dichloroanilino)butyl]carbamate
CID 70963514
[2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-methylsulfanylphenyl)propyl]-ethylcarbamic acid
CID 118675690
3,4-dihydroxy-4-(2-methylsulfonylphenyl)butanamide
CID 171899451
2-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 154054083

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate (CID 118675452) is tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate is CC(C)(C)CN(C[C@@H](c1ccc(Cl)c(Cl)c1)[C@H](O)c1ccccc1S(C)(=O)=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate?
The InChIKey is GRBMRBPQLWLLHG-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H35Cl2NO5S/c1-25(2,3)16-29(24(31)34-26(4,5)6)15-19(17-12-13-20(27)21(28)14-17)23(30)18-10-8-9-11-22(18)35(7,32)33/h8-14,19,23,30H,15-16H2,1-7H3/t19-,23+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate?
tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate has a molecular weight of 544.54 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methylsulfonylphenyl)propyl]-N-(2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 118675452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).