3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

C22H23FN2O5 — CID 67252701

IUPAC3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(O)C(O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)N1CCCC1=O
InChIInChI=1S/C22H23FN2O5/c23-17-10-5-4-9-16(17)14-25(22(30)24-12-6-11-19(24)26)18(20(27)21(28)29)13-15-7-2-1-3-8-15/h1-5,7-10,18,20,27H,6,11-14H2,(H,28,29)
InChIKeyBNRXHOIOMJOHLQ-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.43
Rot. Bonds7

About 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid

3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 67252701) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
PubChem CID67252701
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(O)C(O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)N1CCCC1=O
InChIInChI=1S/C22H23FN2O5/c23-17-10-5-4-9-16(17)14-25(22(30)24-12-6-11-19(24)26)18(20(27)21(28)29)13-15-7-2-1-3-8-15/h1-5,7-10,18,20,27H,6,11-14H2,(H,28,29)
InChIKeyBNRXHOIOMJOHLQ-UHFFFAOYSA-N
XLogP2.43
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid (CID 67252701) is 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is O=C(O)C(O)C(Cc1ccccc1)N(Cc1ccccc1F)C(=O)N1CCCC1=O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is BNRXHOIOMJOHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c23-17-10-5-4-9-16(17)14-25(22(30)24-12-6-11-19(24)26)18(20(27)21(28)29)13-15-7-2-1-3-8-15/h1-5,7-10,18,20,27H,6,11-14H2,(H,28,29).
What are the key properties of 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid?
3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 414.43 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-(2-oxopyrrolidine-1-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 67252701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).