(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate

C17H22N2O4 — CID 88797204

IUPAC(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESNC(=O)CCC(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H22N2O4/c18-15(20)9-8-13(11-12-5-2-1-3-6-12)16(21)23-17(22)14-7-4-10-19-14/h1-3,5-6,13-14,19H,4,7-11H2,(H2,18,20)/t13?,14-/m0/s1
InChIKeyXUSVNNPJOCMDOY-KZUDCZAMSA-N
MW318.37 g/mol
LogP0.93
Rot. Bonds7

About (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate

(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate (PubChem CID 88797204) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
PubChem CID88797204
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
SMILESNC(=O)CCC(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H22N2O4/c18-15(20)9-8-13(11-12-5-2-1-3-6-12)16(21)23-17(22)14-7-4-10-19-14/h1-3,5-6,13-14,19H,4,7-11H2,(H2,18,20)/t13?,14-/m0/s1
InChIKeyXUSVNNPJOCMDOY-KZUDCZAMSA-N
XLogP0.93
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88683377
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88785818
2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
CID 88796054
(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-2,5-diaminopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 159928961
(1-amino-3-phenylpropyl)-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88698151
2-aminoacetic acid;(2S)-2-amino-4-methylpentanoic acid;(2S)-2-amino-3-phenylpropanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 160916856
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
CID 88676033
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate (CID 88797204) is (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate is NC(=O)CCC(Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate?
The InChIKey is XUSVNNPJOCMDOY-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H22N2O4/c18-15(20)9-8-13(11-12-5-2-1-3-6-12)16(21)23-17(22)14-7-4-10-19-14/h1-3,5-6,13-14,19H,4,7-11H2,(H2,18,20)/t13?,14-/m0/s1.
What are the key properties of (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate?
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88797204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).