propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

C18H29NO5S2 — CID 3702706

IUPACpropan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1cc(C)c(S(=O)(=O)NC(CCSC)C(=O)OC(C)C)c(C)c1C
InChIInChI=1S/C18H29NO5S2/c1-11(2)24-18(20)15(8-9-25-7)19-26(21,22)17-12(3)10-16(23-6)13(4)14(17)5/h10-11,15,19H,8-9H2,1-7H3
InChIKeyZOAOTXXVWKGKMJ-UHFFFAOYSA-N
MW403.57 g/mol
LogP2.97
Rot. Bonds9

About propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate

propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 3702706) has the molecular formula C18H29NO5S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID3702706
Molecular FormulaC18H29NO5S2
Molecular Weight403.57 g/mol
Exact Mass403.15
IUPAC Namepropan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCOc1cc(C)c(S(=O)(=O)NC(CCSC)C(=O)OC(C)C)c(C)c1C
InChIInChI=1S/C18H29NO5S2/c1-11(2)24-18(20)15(8-9-25-7)19-26(21,22)17-12(3)10-16(23-6)13(4)14(17)5/h10-11,15,19H,8-9H2,1-7H3
InChIKeyZOAOTXXVWKGKMJ-UHFFFAOYSA-N
XLogP2.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
propan-2-yl 2-[(3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3668792
diethyl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]propanedioate
CID 3860519
propan-2-yl 2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3250513
(2R)-5-(diaminomethylideneamino)-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]pentanamide
CID 18645124
methyl 2-[(3,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 132936160
propan-2-yl (2S)-4-methylsulfanyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 139801361
[(1R)-1-cyanoethyl] (2S)-2-[(2,5-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 7953870
propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3288090
5-[(1-carboxy-3-methylsulfanylpropyl)sulfamoyl]-2-methoxybenzoic acid
CID 102552943
4-methoxy-2,3,6-trimethyl-N-(2-methylbutyl)benzenesulfonamide
CID 5163002
methyl (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7426963

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate (CID 3702706) is propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is COc1cc(C)c(S(=O)(=O)NC(CCSC)C(=O)OC(C)C)c(C)c1C.
What is the InChIKey of propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is ZOAOTXXVWKGKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5S2/c1-11(2)24-18(20)15(8-9-25-7)19-26(21,22)17-12(3)10-16(23-6)13(4)14(17)5/h10-11,15,19H,8-9H2,1-7H3.
What are the key properties of propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 403.57 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3702706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).