methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate

C13H14N2O4 — CID 61496788

IUPACmethyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C13H14N2O4/c1-7(13(17)18-2)15-12(16)11-6-8-5-9(14)3-4-10(8)19-11/h3-7H,14H2,1-2H3,(H,15,16)
InChIKeyAUSIJGQCLQZYEU-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.31
Rot. Bonds3

About methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate

methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate (PubChem CID 61496788) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
PubChem CID61496788
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc2cc(N)ccc2o1
InChIInChI=1S/C13H14N2O4/c1-7(13(17)18-2)15-12(16)11-6-8-5-9(14)3-4-10(8)19-11/h3-7H,14H2,1-2H3,(H,15,16)
InChIKeyAUSIJGQCLQZYEU-UHFFFAOYSA-N
XLogP1.31
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.31
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

methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
CID 61092642
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
5-amino-N-(2-methylpentan-3-yl)-1-benzofuran-2-carboxamide
CID 61469067
5-amino-N-(1-hydroxy-3-methylbutan-2-yl)-1-benzofuran-2-carboxamide
CID 79247714
5-amino-N-[1-(dimethylamino)propan-2-yl]-1-benzofuran-2-carboxamide
CID 82946153
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116
5-amino-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102903170
N-(1-amino-1-sulfanylidenepropan-2-yl)-5-methyl-1-benzofuran-2-carboxamide
CID 55012612
5-amino-N-(2,3-dimethylbutyl)-1-benzofuran-2-carboxamide
CID 64571210
methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
CID 86910334
5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 106281010
5-amino-N-tert-butyl-1-benzofuran-2-carboxamide
CID 61092383

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate (CID 61496788) is methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate is COC(=O)C(C)NC(=O)c1cc2cc(N)ccc2o1.
What is the InChIKey of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate?
The InChIKey is AUSIJGQCLQZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7(13(17)18-2)15-12(16)11-6-8-5-9(14)3-4-10(8)19-11/h3-7H,14H2,1-2H3,(H,15,16).
What are the key properties of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate?
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate has a molecular weight of 262.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]propanoate is sourced from PubChem (CID 61496788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).