2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid

C16H17NO4 — CID 119202990

IUPAC2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N(C2CC2)C(C)C(=O)O)oc2ccccc12
InChIInChI=1S/C16H17NO4/c1-9-12-5-3-4-6-13(12)21-14(9)15(18)17(11-7-8-11)10(2)16(19)20/h3-6,10-11H,7-8H2,1-2H3,(H,19,20)
InChIKeyYJXSWKSHSHUSGI-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.82
Rot. Bonds4

About 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid

2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 119202990) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID119202990
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCc1c(C(=O)N(C2CC2)C(C)C(=O)O)oc2ccccc12
InChIInChI=1S/C16H17NO4/c1-9-12-5-3-4-6-13(12)21-14(9)15(18)17(11-7-8-11)10(2)16(19)20/h3-6,10-11H,7-8H2,1-2H3,(H,19,20)
InChIKeyYJXSWKSHSHUSGI-UHFFFAOYSA-N
XLogP2.82
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 119202990) is 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid is Cc1c(C(=O)N(C2CC2)C(C)C(=O)O)oc2ccccc12.
What is the InChIKey of 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is YJXSWKSHSHUSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9-12-5-3-4-6-13(12)21-14(9)15(18)17(11-7-8-11)10(2)16(19)20/h3-6,10-11H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid?
2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 287.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119202990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).