methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate

C13H19NO4S — CID 967747

IUPACmethyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-9-6-10(2)8-12(7-9)14(19(5,16)17)11(3)13(15)18-4/h6-8,11H,1-5H3/t11-/m0/s1
InChIKeyLKISBWMPBKCSOE-NSHDSACASA-N
MW285.37 g/mol
LogP1.63
Rot. Bonds4

About methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate

methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate (PubChem CID 967747) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate
PubChem CID967747
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Namemethyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate
SMILESCOC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C13H19NO4S/c1-9-6-10(2)8-12(7-9)14(19(5,16)17)11(3)13(15)18-4/h6-8,11H,1-5H3/t11-/m0/s1
InChIKeyLKISBWMPBKCSOE-NSHDSACASA-N
XLogP1.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate?
The IUPAC name of methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate (CID 967747) is methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate is COC(=O)[C@H](C)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate?
The InChIKey is LKISBWMPBKCSOE-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO4S/c1-9-6-10(2)8-12(7-9)14(19(5,16)17)11(3)13(15)18-4/h6-8,11H,1-5H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate?
methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate has a molecular weight of 285.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3,5-dimethyl-N-methylsulfonylanilino)propanoate is sourced from PubChem (CID 967747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).