2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

C17H16FN3O3 — CID 175299519

IUPAC2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(CC(N)C(=O)O)cc2)c2c(F)cccc21
InChIInChI=1S/C17H16FN3O3/c1-20-14-4-2-3-12(18)15(14)21(17(20)24)11-7-5-10(6-8-11)9-13(19)16(22)23/h2-8,13H,9,19H2,1H3,(H,22,23)
InChIKeyBWHAAPIYJUREFQ-UHFFFAOYSA-N
MW329.33 g/mol
LogP1.42
Rot. Bonds4

About 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (PubChem CID 175299519) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
PubChem CID175299519
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
SMILESCn1c(=O)n(-c2ccc(CC(N)C(=O)O)cc2)c2c(F)cccc21
InChIInChI=1S/C17H16FN3O3/c1-20-14-4-2-3-12(18)15(14)21(17(20)24)11-7-5-10(6-8-11)9-13(19)16(22)23/h2-8,13H,9,19H2,1H3,(H,22,23)
InChIKeyBWHAAPIYJUREFQ-UHFFFAOYSA-N
XLogP1.42
TPSA90.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (CID 175299519) is 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is Cn1c(=O)n(-c2ccc(CC(N)C(=O)O)cc2)c2c(F)cccc21.
What is the InChIKey of 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is BWHAAPIYJUREFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-20-14-4-2-3-12(18)15(14)21(17(20)24)11-7-5-10(6-8-11)9-13(19)16(22)23/h2-8,13H,9,19H2,1H3,(H,22,23).
What are the key properties of 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 329.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 175299519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).