tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate

C19H29NO4S — CID 156530813

IUPACtert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate
SMILESCc1ccc(S(=O)NC(=O)C(C)(CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO4S/c1-13(2)12-19(7,17(22)24-18(4,5)6)16(21)20-25(23)15-10-8-14(3)9-11-15/h8-11,13H,12H2,1-7H3,(H,20,21)
InChIKeyYXOPYKPTUOEMQL-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.53
Rot. Bonds6

About tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate

tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate (PubChem CID 156530813) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate
PubChem CID156530813
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Nametert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate
SMILESCc1ccc(S(=O)NC(=O)C(C)(CC(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO4S/c1-13(2)12-19(7,17(22)24-18(4,5)6)16(21)20-25(23)15-10-8-14(3)9-11-15/h8-11,13H,12H2,1-7H3,(H,20,21)
InChIKeyYXOPYKPTUOEMQL-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate
CID 156531049
tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate
CID 156531180
tert-butyl 2,2,4-trimethylpentanoate
CID 91303202
ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
(2R,3S)-N-methoxy-N,2-dimethyl-3-[(4-methylphenyl)sulfinylamino]pentanamide
CID 102085256
tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate
CID 146354391
3-O-tert-butyl 1-O-methyl 2-amino-2-(2-methylpropyl)propanedioate
CID 142841026
tert-butyl N-[(2S)-1-[(R)-(4-methylphenyl)sulfinyl]-2-phenylpropan-2-yl]carbamate
CID 11303314
tert-butyl (2R,3R)-3-hydroxy-2-[(R)-(4-methylphenyl)sulfinyl]-3-phenylpropanoate
CID 11132146
tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
CID 101080145
methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101182601
dimethyl 2-[(E)-2-(4-methylphenyl)sulfinyl-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 177391533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate?
The IUPAC name of tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate (CID 156530813) is tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate.
What is the SMILES notation for tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate?
The canonical SMILES for tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate is Cc1ccc(S(=O)NC(=O)C(C)(CC(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate?
The InChIKey is YXOPYKPTUOEMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-13(2)12-19(7,17(22)24-18(4,5)6)16(21)20-25(23)15-10-8-14(3)9-11-15/h8-11,13H,12H2,1-7H3,(H,20,21).
What are the key properties of tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate?
tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate has a molecular weight of 367.51 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate is sourced from PubChem (CID 156530813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).