2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid

C16H17NO4 — CID 79262570

IUPAC2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Cc1coc2cc(C)ccc12
InChIInChI=1S/C16H17NO4/c1-3-6-17(9-16(19)20)15(18)8-12-10-21-14-7-11(2)4-5-13(12)14/h3-5,7,10H,1,6,8-9H2,2H3,(H,19,20)
InChIKeyYCAFJRLHRFCVKM-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.38
Rot. Bonds6

About 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid

2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid (PubChem CID 79262570) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid
PubChem CID79262570
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)Cc1coc2cc(C)ccc12
InChIInChI=1S/C16H17NO4/c1-3-6-17(9-16(19)20)15(18)8-12-10-21-14-7-11(2)4-5-13(12)14/h3-5,7,10H,1,6,8-9H2,2H3,(H,19,20)
InChIKeyYCAFJRLHRFCVKM-UHFFFAOYSA-N
XLogP2.38
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclopropyl-[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 60826703
4-[methyl-[2-(6-methyl-1-benzofuran-3-yl)acetyl]amino]butanoic acid
CID 43092357
N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4302409
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbutanamide
CID 42786292
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
N,N-diethyl-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 110488649
(6-methyl-1-benzofuran-3-yl)methanol
CID 11084186
2-[[2-(2-chlorophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 79262056
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8525269
2-[ethoxycarbonyl(methyl)amino]ethyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 86937869
N-(2-bromoprop-2-enyl)-2-(6-methyl-1-benzofuran-3-yl)acetamide
CID 47439324
2-[butanoyl(prop-2-enyl)amino]acetic acid
CID 79257484

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid (CID 79262570) is 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)Cc1coc2cc(C)ccc12.
What is the InChIKey of 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid?
The InChIKey is YCAFJRLHRFCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-3-6-17(9-16(19)20)15(18)8-12-10-21-14-7-11(2)4-5-13(12)14/h3-5,7,10H,1,6,8-9H2,2H3,(H,19,20).
What are the key properties of 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid?
2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid has a molecular weight of 287.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methyl-1-benzofuran-3-yl)acetyl]-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79262570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).