(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

C21H21FN2O4 — CID 124696081

IUPAC(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](NC(=O)c1cc(N2CCCC2=O)ccc1F)c1ccccc1
InChIInChI=1S/C21H21FN2O4/c1-13(21(27)28)19(14-6-3-2-4-7-14)23-20(26)16-12-15(9-10-17(16)22)24-11-5-8-18(24)25/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3,(H,23,26)(H,27,28)/t13-,19-/m1/s1
InChIKeyOXMGYPPMPGDVHO-BFUOFWGJSA-N
MW384.41 g/mol
LogP3.14
Rot. Bonds6

About (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 124696081) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID124696081
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESC[C@@H](C(=O)O)[C@@H](NC(=O)c1cc(N2CCCC2=O)ccc1F)c1ccccc1
InChIInChI=1S/C21H21FN2O4/c1-13(21(27)28)19(14-6-3-2-4-7-14)23-20(26)16-12-15(9-10-17(16)22)24-11-5-8-18(24)25/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3,(H,23,26)(H,27,28)/t13-,19-/m1/s1
InChIKeyOXMGYPPMPGDVHO-BFUOFWGJSA-N
XLogP3.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid with MolForge

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Related Compounds

(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
CID 125152279
2-fluoro-N-(3-hydroxy-4-methylpentyl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 111460652
3-[(7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 120522203
2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-N-(1-phenylethyl)benzamide
CID 46828137
N-benzhydryl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 2555391
3-amino-2-methyl-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-3-phenylpropanamide
CID 119755987
2-amino-N-[1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2-phenylacetamide
CID 119307558
2-amino-N-[1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]-2-phenylacetamide
CID 119307520
3-amino-2-methyl-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-3-phenylpropanamide
CID 119692837
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-(1-phenylethyl)oxamide
CID 121052835
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9164826
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 124696081) is (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is C[C@@H](C(=O)O)[C@@H](NC(=O)c1cc(N2CCCC2=O)ccc1F)c1ccccc1.
What is the InChIKey of (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is OXMGYPPMPGDVHO-BFUOFWGJSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-13(21(27)28)19(14-6-3-2-4-7-14)23-20(26)16-12-15(9-10-17(16)22)24-11-5-8-18(24)25/h2-4,6-7,9-10,12-13,19H,5,8,11H2,1H3,(H,23,26)(H,27,28)/t13-,19-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 384.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 124696081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).