methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate

C20H22N2O4 — CID 134044449

IUPACmethyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O4/c1-13(21-19(24)15-8-5-4-6-9-15)12-18(23)22-17-11-7-10-16(14(17)2)20(25)26-3/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyIGTPCJXNYZAJEH-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.93
Rot. Bonds6

About methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate

methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate (PubChem CID 134044449) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate
PubChem CID134044449
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namemethyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)CC(C)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O4/c1-13(21-19(24)15-8-5-4-6-9-15)12-18(23)22-17-11-7-10-16(14(17)2)20(25)26-3/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyIGTPCJXNYZAJEH-UHFFFAOYSA-N
XLogP2.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-[3-(ethylamino)butanoylamino]-2-methylbenzoate
CID 62838643
N-[4-(4-chloro-2-methoxy-5-methylanilino)-4-oxobutan-2-yl]benzamide
CID 78804763
methyl 2-methyl-3-[[4-(propanoylamino)benzoyl]amino]benzoate
CID 17341399
ethyl 3-(3-benzamidobutanoylamino)benzoate
CID 46612606
N-[4-(3-methoxyanilino)-4-oxobutan-2-yl]benzamide
CID 51194801
methyl 2-[3-(ethylamino)butanoylamino]benzoate
CID 62838261
methyl 3-benzamidobutanoate
CID 10857046
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221
N-[4-(2,4-difluoroanilino)-4-oxobutan-2-yl]benzamide
CID 51195160
N-[(2R)-4-(4-anilinoanilino)-4-oxobutan-2-yl]benzamide
CID 25408367
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate?
The IUPAC name of methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate (CID 134044449) is methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate.
What is the SMILES notation for methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate?
The canonical SMILES for methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate is COC(=O)c1cccc(NC(=O)CC(C)NC(=O)c2ccccc2)c1C.
What is the InChIKey of methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate?
The InChIKey is IGTPCJXNYZAJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13(21-19(24)15-8-5-4-6-9-15)12-18(23)22-17-11-7-10-16(14(17)2)20(25)26-3/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate?
methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate has a molecular weight of 354.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-benzamidobutanoylamino)-2-methylbenzoate is sourced from PubChem (CID 134044449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).