methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate

C25H31ClFNO6S — CID 167519180

IUPACmethyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1cc(Cl)ccc1CC(=O)OC(C)(C)C)C(C)c1c(F)ccc(C)c1C
InChIInChI=1S/C25H31ClFNO6S/c1-14-8-11-19(27)22(15(14)2)16(3)23(24(30)33-7)28-35(31,32)20-13-18(26)10-9-17(20)12-21(29)34-25(4,5)6/h8-11,13,16,23,28H,12H2,1-7H3/t16?,23-/m0/s1
InChIKeyFBFKGKVDMODYFZ-KESSSICBSA-N
MW528.04 g/mol
LogP4.60
Rot. Bonds8

About methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate

methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate (PubChem CID 167519180) has the molecular formula C25H31ClFNO6S and a molecular weight of 528.04 g/mol. Its IUPAC name is methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
PubChem CID167519180
Molecular FormulaC25H31ClFNO6S
Molecular Weight528.04 g/mol
Exact Mass527.15
IUPAC Namemethyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1cc(Cl)ccc1CC(=O)OC(C)(C)C)C(C)c1c(F)ccc(C)c1C
InChIInChI=1S/C25H31ClFNO6S/c1-14-8-11-19(27)22(15(14)2)16(3)23(24(30)33-7)28-35(31,32)20-13-18(26)10-9-17(20)12-21(29)34-25(4,5)6/h8-11,13,16,23,28H,12H2,1-7H3/t16?,23-/m0/s1
InChIKeyFBFKGKVDMODYFZ-KESSSICBSA-N
XLogP4.60
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.04
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The IUPAC name of methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate (CID 167519180) is methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate.
What is the SMILES notation for methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The canonical SMILES for methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate is COC(=O)[C@@H](NS(=O)(=O)c1cc(Cl)ccc1CC(=O)OC(C)(C)C)C(C)c1c(F)ccc(C)c1C.
What is the InChIKey of methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The InChIKey is FBFKGKVDMODYFZ-KESSSICBSA-N. The full InChI is InChI=1S/C25H31ClFNO6S/c1-14-8-11-19(27)22(15(14)2)16(3)23(24(30)33-7)28-35(31,32)20-13-18(26)10-9-17(20)12-21(29)34-25(4,5)6/h8-11,13,16,23,28H,12H2,1-7H3/t16?,23-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate has a molecular weight of 528.04 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-chloro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate is sourced from PubChem (CID 167519180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).