methyl 4-(3-aminopropanoylamino)-3-methylbenzoate

C12H16N2O3 — CID 43712706

IUPACmethyl 4-(3-aminopropanoylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN)c(C)c1
InChIInChI=1S/C12H16N2O3/c1-8-7-9(12(16)17-2)3-4-10(8)14-11(15)5-6-13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyWMASMPNBKPUMEU-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.07
Rot. Bonds4

About methyl 4-(3-aminopropanoylamino)-3-methylbenzoate

methyl 4-(3-aminopropanoylamino)-3-methylbenzoate (PubChem CID 43712706) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(3-aminopropanoylamino)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(3-aminopropanoylamino)-3-methylbenzoate
PubChem CID43712706
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl 4-(3-aminopropanoylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC(=O)CCN)c(C)c1
InChIInChI=1S/C12H16N2O3/c1-8-7-9(12(16)17-2)3-4-10(8)14-11(15)5-6-13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15)
InChIKeyWMASMPNBKPUMEU-UHFFFAOYSA-N
XLogP1.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[3-(4-methoxyphenyl)propanoylamino]-3-methylbenzoate
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methyl 4-(3-aminopropanoylamino)-3-prop-2-ynoxybenzoate
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methyl 4-[3-(4-chlorophenyl)sulfonylpropanoylamino]-3-methylbenzoate
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methyl 4-[(5-amino-2-methylpentanoyl)amino]-3-methylbenzoate
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methyl 3-amino-4-(3-methoxypropanoylamino)benzoate
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methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminopropanoylamino)-3-methylbenzoate?
The IUPAC name of methyl 4-(3-aminopropanoylamino)-3-methylbenzoate (CID 43712706) is methyl 4-(3-aminopropanoylamino)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(3-aminopropanoylamino)-3-methylbenzoate?
The canonical SMILES for methyl 4-(3-aminopropanoylamino)-3-methylbenzoate is COC(=O)c1ccc(NC(=O)CCN)c(C)c1.
What is the InChIKey of methyl 4-(3-aminopropanoylamino)-3-methylbenzoate?
The InChIKey is WMASMPNBKPUMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-7-9(12(16)17-2)3-4-10(8)14-11(15)5-6-13/h3-4,7H,5-6,13H2,1-2H3,(H,14,15).
What are the key properties of methyl 4-(3-aminopropanoylamino)-3-methylbenzoate?
methyl 4-(3-aminopropanoylamino)-3-methylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminopropanoylamino)-3-methylbenzoate is sourced from PubChem (CID 43712706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).