(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid

C21H21FN2O4 — CID 125152279

IUPAC(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](Cc1ccccc1)C(=O)O)c1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C21H21FN2O4/c22-18-9-8-16(24-10-4-7-19(24)25)12-17(18)20(26)23-13-15(21(27)28)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,23,26)(H,27,28)/t15-/m0/s1
InChIKeyNUTOOCRXPFQZPG-HNNXBMFYSA-N
MW384.41 g/mol
LogP2.63
Rot. Bonds7

About (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid

(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid (PubChem CID 125152279) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
PubChem CID125152279
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](Cc1ccccc1)C(=O)O)c1cc(N2CCCC2=O)ccc1F
InChIInChI=1S/C21H21FN2O4/c22-18-9-8-16(24-10-4-7-19(24)25)12-17(18)20(26)23-13-15(21(27)28)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,23,26)(H,27,28)/t15-/m0/s1
InChIKeyNUTOOCRXPFQZPG-HNNXBMFYSA-N
XLogP2.63
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(3-methylphenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid
CID 119242843
(2R,3R)-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 124696081
2-fluoro-N-(3-hydroxy-4-methylpentyl)-5-(2-oxopyrrolidin-1-yl)benzamide
CID 111460652
N-[2-benzyl-3-(4-chloroanilino)-3-oxopropyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 10435661
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 34956402
2-fluoro-N-[3-(3-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 71784593
4-methyl-2-[[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]methyl]pentanoic acid
CID 119252803
N-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 38513895
4-chloro-2-fluoro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzamide
CID 8589680
2-amino-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-phenylpropanamide
CID 119289931
2-fluoro-N-[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl]benzamide
CID 8746567
N-(2,2-diphenylethyl)-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 26313258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid (CID 125152279) is (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid is O=C(NC[C@H](Cc1ccccc1)C(=O)O)c1cc(N2CCCC2=O)ccc1F.
What is the InChIKey of (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
The InChIKey is NUTOOCRXPFQZPG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c22-18-9-8-16(24-10-4-7-19(24)25)12-17(18)20(26)23-13-15(21(27)28)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,15H,4,7,10-11,13H2,(H,23,26)(H,27,28)/t15-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid?
(2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid has a molecular weight of 384.41 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[[2-fluoro-5-(2-oxopyrrolidin-1-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 125152279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).