[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate

C17H23N3O4 — CID 88683377

IUPAC[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCN(CC(=O)C(N)Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H23N3O4/c1-20(17(23)24-16(22)14-8-5-9-19-14)11-15(21)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,13-14,19H,5,8-11,18H2,1H3/t13?,14-/m0/s1
InChIKeySUKKFMWUAWGTMK-KZUDCZAMSA-N
MW333.39 g/mol
LogP0.47
Rot. Bonds6

About [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate

[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88683377) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88683377
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCN(CC(=O)C(N)Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H23N3O4/c1-20(17(23)24-16(22)14-8-5-9-19-14)11-15(21)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,13-14,19H,5,8-11,18H2,1H3/t13?,14-/m0/s1
InChIKeySUKKFMWUAWGTMK-KZUDCZAMSA-N
XLogP0.47
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88724282
[(3-benzamido-2-oxoheptyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
CID 88707011
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
2-(benzylsulfanylmethylsulfanyl)propanoyl (2S)-pyrrolidine-2-carboxylate
CID 88796054
(2S)-N-benzyl-N-methylpyrrolidine-2-carboxamide
CID 22691346
(1-amino-3-phenylpropyl)-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88698151
[ethyl-[(2S)-pyrrolidine-2-carbonyl]oxycarbonylamino]methyl-(4-phenylbutyl)phosphinic acid
CID 88694251
benzyl-[2-oxo-2-[(2S)-pyrrolidine-2-carbonyl]oxyethyl]phosphinic acid
CID 88790917
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-methylpyrrolidine-1-carboxylic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 90124086
2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-methyl-2-(pyrrolidine-2-carbonyl)butanoic acid
CID 126634425

Frequently Asked Questions

What is the IUPAC name of [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate (CID 88683377) is [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate is CN(CC(=O)C(N)Cc1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is SUKKFMWUAWGTMK-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-20(17(23)24-16(22)14-8-5-9-19-14)11-15(21)13(18)10-12-6-3-2-4-7-12/h2-4,6-7,13-14,19H,5,8-11,18H2,1H3/t13?,14-/m0/s1.
What are the key properties of [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
[(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-amino-2-oxo-4-phenylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88683377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).