tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate

C24H31ClFNO6S — CID 171096758

IUPACtert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
SMILESCOCc1cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)c2c(F)ccc(C)c2C)c(O)cc1Cl
InChIInChI=1S/C24H31ClFNO6S/c1-13-8-9-18(26)21(14(13)2)15(3)22(23(29)33-24(4,5)6)27-34(30,31)20-10-16(12-32-7)17(25)11-19(20)28/h8-11,15,22,27-28H,12H2,1-7H3/t15?,22-/m0/s1
InChIKeyTZKKQSLPNFZVGV-CEISFSOZSA-N
MW516.03 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate

tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate (PubChem CID 171096758) has the molecular formula C24H31ClFNO6S and a molecular weight of 516.03 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
PubChem CID171096758
Molecular FormulaC24H31ClFNO6S
Molecular Weight516.03 g/mol
Exact Mass515.15
IUPAC Nametert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
SMILESCOCc1cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)c2c(F)ccc(C)c2C)c(O)cc1Cl
InChIInChI=1S/C24H31ClFNO6S/c1-13-8-9-18(26)21(14(13)2)15(3)22(23(29)33-24(4,5)6)27-34(30,31)20-10-16(12-32-7)17(25)11-19(20)28/h8-11,15,22,27-28H,12H2,1-7H3/t15?,22-/m0/s1
InChIKeyTZKKQSLPNFZVGV-CEISFSOZSA-N
XLogP4.74
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.03
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate with MolForge

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Related Compounds

tert-butyl 3-(6-fluoro-2,3-dimethylphenyl)-2-[[4-(2-hydroxyethyl)-6-methyl-3-pyridinyl]sulfonylamino]butanoate
CID 167519086
5-chloro-2-[[3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 155284348
5-chloro-2-[[(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 142600999
2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
CID 171580476
carbamoyl 2-[[4-chloro-3-(1-hydroxyethyl)-2-methoxyphenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanimidate
CID 155174354
2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 171580472
4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide
CID 174233114
5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
CID 138520399
tert-butyl (2R)-2-[(2-chloro-4-methylphenyl)sulfonylamino]propanoate
CID 80998367
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520692
4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 164916689
tert-butyl 2-(4-chloro-3-fluoroanilino)propanoate
CID 64687546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The IUPAC name of tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate (CID 171096758) is tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The canonical SMILES for tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate is COCc1cc(S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)c2c(F)ccc(C)c2C)c(O)cc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
The InChIKey is TZKKQSLPNFZVGV-CEISFSOZSA-N. The full InChI is InChI=1S/C24H31ClFNO6S/c1-13-8-9-18(26)21(14(13)2)15(3)22(23(29)33-24(4,5)6)27-34(30,31)20-10-16(12-32-7)17(25)11-19(20)28/h8-11,15,22,27-28H,12H2,1-7H3/t15?,22-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate?
tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate has a molecular weight of 516.03 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate is sourced from PubChem (CID 171096758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).