methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate

C23H31ClN2O6S — CID 118100364

IUPACmethyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1c(C)noc1[C@@H](CC(=O)OC(C)(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C23H31ClN2O6S/c1-13-19(15-10-9-14(24)11-16(15)21(28)30-8)20(32-25-13)17(26-33(29)23(5,6)7)12-18(27)31-22(2,3)4/h9-11,17,26H,12H2,1-8H3/t17-,33?/m1/s1
InChIKeyLSUHNEKGGDBNSV-VAEGFVRCSA-N
MW499.03 g/mol
LogP4.91
Rot. Bonds7

About methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate

methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate (PubChem CID 118100364) has the molecular formula C23H31ClN2O6S and a molecular weight of 499.03 g/mol. Its IUPAC name is methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate
PubChem CID118100364
Molecular FormulaC23H31ClN2O6S
Molecular Weight499.03 g/mol
Exact Mass498.16
IUPAC Namemethyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1-c1c(C)noc1[C@@H](CC(=O)OC(C)(C)C)NS(=O)C(C)(C)C
InChIInChI=1S/C23H31ClN2O6S/c1-13-19(15-10-9-14(24)11-16(15)21(28)30-8)20(32-25-13)17(26-33(29)23(5,6)7)12-18(27)31-22(2,3)4/h9-11,17,26H,12H2,1-8H3/t17-,33?/m1/s1
InChIKeyLSUHNEKGGDBNSV-VAEGFVRCSA-N
XLogP4.91
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[5-[(1S)-1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate
CID 118093374
(R)-N-[(1S)-1-[4-(4-chloro-2-methylphenyl)-3-methyl-1,2-oxazol-5-yl]ethyl]-2-methylpropane-2-sulfinamide
CID 67990142
methyl 5-chloro-2-[5-(hydroxymethyl)-3-methyl-1,2-oxazol-4-yl]benzoate
CID 118093352
ethyl 3-(tert-butylsulfinylamino)-3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)propanoate
CID 101363850
methyl 5-chloro-2-trimethylsilylbenzoate
CID 175229635
methyl 6-(4-chlorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 9120689
methyl 2-[[[tert-butyl(dimethyl)silyl]amino]sulfonimidoyl]-5-chlorobenzoate
CID 166042412
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
5-methyl-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazol-5-yl]benzoic acid
CID 90428264
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
methyl 5-chloro-2-[[2-(ethylamino)-2-methylpropanoyl]amino]benzoate
CID 62832150
methyl 4-chloro-2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethoxy]benzoate
CID 47021954

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate?
The IUPAC name of methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate (CID 118100364) is methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1-c1c(C)noc1[C@@H](CC(=O)OC(C)(C)C)NS(=O)C(C)(C)C.
What is the InChIKey of methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate?
The InChIKey is LSUHNEKGGDBNSV-VAEGFVRCSA-N. The full InChI is InChI=1S/C23H31ClN2O6S/c1-13-19(15-10-9-14(24)11-16(15)21(28)30-8)20(32-25-13)17(26-33(29)23(5,6)7)12-18(27)31-22(2,3)4/h9-11,17,26H,12H2,1-8H3/t17-,33?/m1/s1.
What are the key properties of methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate?
methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate has a molecular weight of 499.03 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(1R)-1-(tert-butylsulfinylamino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-methyl-1,2-oxazol-4-yl]-5-chlorobenzoate is sourced from PubChem (CID 118100364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).