tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate

C18H25Cl2NO4S — CID 156531180

IUPACtert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate
SMILESCC[C@H](C)C(C)(C(=O)NS(=O)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25Cl2NO4S/c1-7-11(2)18(6,16(23)25-17(3,4)5)15(22)21-26(24)12-8-9-13(19)14(20)10-12/h8-11H,7H2,1-6H3,(H,21,22)/t11-,18?,26?/m0/s1
InChIKeyICDUFZXKDBZPPB-XNMSFDKKSA-N
MW422.37 g/mol
LogP4.53
Rot. Bonds6

About tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate

tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate (PubChem CID 156531180) has the molecular formula C18H25Cl2NO4S and a molecular weight of 422.37 g/mol. Its IUPAC name is tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate
PubChem CID156531180
Molecular FormulaC18H25Cl2NO4S
Molecular Weight422.37 g/mol
Exact Mass421.09
IUPAC Nametert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate
SMILESCC[C@H](C)C(C)(C(=O)NS(=O)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25Cl2NO4S/c1-7-11(2)18(6,16(23)25-17(3,4)5)15(22)21-26(24)12-8-9-13(19)14(20)10-12/h8-11H,7H2,1-6H3,(H,21,22)/t11-,18?,26?/m0/s1
InChIKeyICDUFZXKDBZPPB-XNMSFDKKSA-N
XLogP4.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.53
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 2,4-dimethyl-2-[(4-methylphenyl)sulfinylcarbamoyl]pentanoate
CID 156530813
tert-butyl (2R)-2,4-dimethyl-2-[(3-propan-2-ylphenyl)sulfinylcarbamoyl]pentanoate
CID 156531049
tert-butyl N-[4-methyl-1-(naphthalen-2-ylsulfinylamino)-1-oxopentan-2-yl]carbamate
CID 146354391
tert-butyl 2-butan-2-yl-2,4,4-trimethylpentanoate
CID 123557963
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
tert-butyl 3-(3,4-dichlorophenyl)-2-methyl-3-oxopropanoate
CID 81491684
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl N-[1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-N-(3-hydroxypropyl)carbamate
CID 70963713
tert-butyl 2-[(E)-(3,4-dichlorophenyl)methylideneamino]oxyacetate
CID 23519151
methyl 2-(3,4-dichlorophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115979

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate?
The IUPAC name of tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate (CID 156531180) is tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate.
What is the SMILES notation for tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate?
The canonical SMILES for tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate is CC[C@H](C)C(C)(C(=O)NS(=O)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate?
The InChIKey is ICDUFZXKDBZPPB-XNMSFDKKSA-N. The full InChI is InChI=1S/C18H25Cl2NO4S/c1-7-11(2)18(6,16(23)25-17(3,4)5)15(22)21-26(24)12-8-9-13(19)14(20)10-12/h8-11H,7H2,1-6H3,(H,21,22)/t11-,18?,26?/m0/s1.
What are the key properties of tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate?
tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate has a molecular weight of 422.37 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-[(3,4-dichlorophenyl)sulfinylcarbamoyl]-2,3-dimethylpentanoate is sourced from PubChem (CID 156531180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).