methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate

C13H17NO3S — CID 113233668

IUPACmethyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)CSC)c1
InChIInChI=1S/C13H17NO3S/c1-9(8-18-3)12(15)14-11-6-4-5-10(7-11)13(16)17-2/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyBYZIEDCTXXXRGA-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.41
Rot. Bonds5

About methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate

methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate (PubChem CID 113233668) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
PubChem CID113233668
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C(C)CSC)c1
InChIInChI=1S/C13H17NO3S/c1-9(8-18-3)12(15)14-11-6-4-5-10(7-11)13(16)17-2/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyBYZIEDCTXXXRGA-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoic acid
CID 119219573
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
methyl 3-(2-bromopropanoylamino)benzoate
CID 52984160
methyl 3-(2-ethylbutanoylamino)benzoate
CID 43404089
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
methyl 3-[(2,2-difluoroacetyl)amino]benzoate
CID 103600805
methyl 3-[[2-(carbamoylamino)-4-methylsulfanylbutanoyl]amino]benzoate
CID 5024447
N-[3-(1-hydroxy-2-methoxyethyl)phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 126817903
methyl 3-[(2-hydroxyacetyl)amino]benzoate
CID 82113146
methyl 3-(2-phenylpropanoylamino)benzoate
CID 104916705
methyl 3-(2-methylsulfonylpropanoylamino)benzoate
CID 113223100
methyl 3-(2-cyclopropylpropanoylamino)benzoate
CID 79506267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate?
The IUPAC name of methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate (CID 113233668) is methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate?
The canonical SMILES for methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate is COC(=O)c1cccc(NC(=O)C(C)CSC)c1.
What is the InChIKey of methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate?
The InChIKey is BYZIEDCTXXXRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(8-18-3)12(15)14-11-6-4-5-10(7-11)13(16)17-2/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate?
methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate has a molecular weight of 267.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoate is sourced from PubChem (CID 113233668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).