methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate

C12H16N2O4 — CID 104782478

IUPACmethyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C12H16N2O4/c1-17-10-7-8(3-4-9(10)13)12(16)14-6-5-11(15)18-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyMXNGULXVDMDWOQ-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.57
Rot. Bonds5

About methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate

methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate (PubChem CID 104782478) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate
PubChem CID104782478
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C12H16N2O4/c1-17-10-7-8(3-4-9(10)13)12(16)14-6-5-11(15)18-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16)
InChIKeyMXNGULXVDMDWOQ-UHFFFAOYSA-N
XLogP0.57
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-methoxy-N-propylbenzamide
CID 67095444
4-amino-N-(3-aminopropyl)-3-methoxybenzamide
CID 89121865
methyl 3-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55103215
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
4-amino-N-[2-(diethylamino)ethyl]-3-methoxybenzamide
CID 58155168
4-amino-3-methoxy-N-(4-methylpentyl)benzamide
CID 104782675
4-amino-3-methoxy-N-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 104782871
4-amino-N-[2-(4-chlorophenyl)ethyl]-3-methoxybenzamide
CID 104782528
4-amino-N-[2-(dimethylsulfamoyl)ethyl]-3-methoxybenzamide
CID 106333049
4-amino-N-(2-hydroxy-2-methylpropyl)-3-methoxybenzamide
CID 104783008
4-amino-N-(2-cyclohexylethyl)-3-methoxybenzamide
CID 104782492
methyl 3-[[3-[2-(aminomethyl)-3-methoxyphenoxy]-4-methoxybenzoyl]amino]propanoate
CID 146039955

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate?
The IUPAC name of methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate (CID 104782478) is methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate is COC(=O)CCNC(=O)c1ccc(N)c(OC)c1.
What is the InChIKey of methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate?
The InChIKey is MXNGULXVDMDWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-17-10-7-8(3-4-9(10)13)12(16)14-6-5-11(15)18-2/h3-4,7H,5-6,13H2,1-2H3,(H,14,16).
What are the key properties of methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate?
methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate has a molecular weight of 252.27 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-3-methoxybenzoyl)amino]propanoate is sourced from PubChem (CID 104782478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).