methyl 2-methyl-3-(3-methylbutanoylamino)benzoate

C14H19NO3 — CID 17297258

IUPACmethyl 2-methyl-3-(3-methylbutanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)C)c1C
InChIInChI=1S/C14H19NO3/c1-9(2)8-13(16)15-12-7-5-6-11(10(12)3)14(17)18-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyWXGFRZZXVXHCCV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-methyl-3-(3-methylbutanoylamino)benzoate

methyl 2-methyl-3-(3-methylbutanoylamino)benzoate (PubChem CID 17297258) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 2-methyl-3-(3-methylbutanoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(3-methylbutanoylamino)benzoate
PubChem CID17297258
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 2-methyl-3-(3-methylbutanoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)C)c1C
InChIInChI=1S/C14H19NO3/c1-9(2)8-13(16)15-12-7-5-6-11(10(12)3)14(17)18-4/h5-7,9H,8H2,1-4H3,(H,15,16)
InChIKeyWXGFRZZXVXHCCV-UHFFFAOYSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate
CID 134044449
N-(3-acetamido-2-methylphenyl)-3-methylbutanamide
CID 39975961
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
methyl 3-(2-chloropropanoylamino)-2-methylbenzoate
CID 43699222
methyl 3-[[(2R)-2-aminopropanoyl]amino]-2-methylbenzoate
CID 54996081
methyl 2-methyl-3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoate
CID 79196270
methyl 2-methyl-3-[4-(methylamino)butanoylamino]benzoate
CID 54924912
5-(3-methoxycarbonyl-2-methylanilino)-5-oxopentanoate
CID 2233814
methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
methyl 3-[[2-(2,4-dimethylphenyl)acetyl]amino]-2-methylbenzoate
CID 100717665

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(3-methylbutanoylamino)benzoate?
The IUPAC name of methyl 2-methyl-3-(3-methylbutanoylamino)benzoate (CID 17297258) is methyl 2-methyl-3-(3-methylbutanoylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-3-(3-methylbutanoylamino)benzoate?
The canonical SMILES for methyl 2-methyl-3-(3-methylbutanoylamino)benzoate is COC(=O)c1cccc(NC(=O)CC(C)C)c1C.
What is the InChIKey of methyl 2-methyl-3-(3-methylbutanoylamino)benzoate?
The InChIKey is WXGFRZZXVXHCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)8-13(16)15-12-7-5-6-11(10(12)3)14(17)18-4/h5-7,9H,8H2,1-4H3,(H,15,16).
What are the key properties of methyl 2-methyl-3-(3-methylbutanoylamino)benzoate?
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(3-methylbutanoylamino)benzoate is sourced from PubChem (CID 17297258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).