methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate

C15H18N2O4 — CID 61092642

IUPACmethyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2cc(N)ccc2o1)C(C)C
InChIInChI=1S/C15H18N2O4/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-6-10(16)4-5-11(9)21-12/h4-8,13H,16H2,1-3H3,(H,17,18)
InChIKeyDYWSNQGZDFHJTN-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate

methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate (PubChem CID 61092642) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
PubChem CID61092642
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc2cc(N)ccc2o1)C(C)C
InChIInChI=1S/C15H18N2O4/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-6-10(16)4-5-11(9)21-12/h4-8,13H,16H2,1-3H3,(H,17,18)
InChIKeyDYWSNQGZDFHJTN-UHFFFAOYSA-N
XLogP1.94
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.94
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]propanoate
CID 61496788
methyl 2-[(5-chloro-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate
CID 86910334
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-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102903170
5-amino-N-(2,3-dimethylbutyl)-1-benzofuran-2-carboxamide
CID 64571210
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
5-amino-N-[(2S)-2-hydroxypropyl]-1-benzofuran-2-carboxamide
CID 107211116
methyl 2-(1-benzofuran-2-carbonylamino)propanoate
CID 19167935
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
5-amino-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-benzofuran-2-carboxamide
CID 106281010

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate (CID 61092642) is methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc2cc(N)ccc2o1)C(C)C.
What is the InChIKey of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
The InChIKey is DYWSNQGZDFHJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8(2)13(15(19)20-3)17-14(18)12-7-9-6-10(16)4-5-11(9)21-12/h4-8,13H,16H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate?
methyl 2-[(5-amino-1-benzofuran-2-carbonyl)amino]-3-methylbutanoate has a molecular weight of 290.32 g/mol, XLogP of 1.94, 4 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]-3-methylbutanoate is sourced from PubChem (CID 61092642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).