methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate

C15H22N2O7 — CID 102287403

IUPACmethyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate
SMILESCOCOc1ccc(C(=O)OC)c(OCOC)c1NC(=O)CCN
InChIInChI=1S/C15H22N2O7/c1-20-8-23-11-5-4-10(15(19)22-3)14(24-9-21-2)13(11)17-12(18)6-7-16/h4-5H,6-9,16H2,1-3H3,(H,17,18)
InChIKeyFNLYKBDLXYAQTG-UHFFFAOYSA-N
MW342.35 g/mol
LogP0.73
Rot. Bonds10

About methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate

methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate (PubChem CID 102287403) has the molecular formula C15H22N2O7 and a molecular weight of 342.35 g/mol. Its IUPAC name is methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate
PubChem CID102287403
Molecular FormulaC15H22N2O7
Molecular Weight342.35 g/mol
Exact Mass342.14
IUPAC Namemethyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate
SMILESCOCOc1ccc(C(=O)OC)c(OCOC)c1NC(=O)CCN
InChIInChI=1S/C15H22N2O7/c1-20-8-23-11-5-4-10(15(19)22-3)14(24-9-21-2)13(11)17-12(18)6-7-16/h4-5H,6-9,16H2,1-3H3,(H,17,18)
InChIKeyFNLYKBDLXYAQTG-UHFFFAOYSA-N
XLogP0.73
TPSA118.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate?
The IUPAC name of methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate (CID 102287403) is methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate.
What is the SMILES notation for methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate?
The canonical SMILES for methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate is COCOc1ccc(C(=O)OC)c(OCOC)c1NC(=O)CCN.
What is the InChIKey of methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate?
The InChIKey is FNLYKBDLXYAQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O7/c1-20-8-23-11-5-4-10(15(19)22-3)14(24-9-21-2)13(11)17-12(18)6-7-16/h4-5H,6-9,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate?
methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate has a molecular weight of 342.35 g/mol, XLogP of 0.73, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropanoylamino)-2,4-bis(methoxymethoxy)benzoate is sourced from PubChem (CID 102287403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).