3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione

C13H14N2O4 — CID 154062584

IUPAC3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C13H14N2O4/c14-10(6-8-4-2-1-3-5-8)12(17)9-7-11(16)15(19)13(9)18/h1-5,9-10,19H,6-7,14H2/t9?,10-/m0/s1
InChIKeyXOOSBMYZCMMBBA-AXDSSHIGSA-N
MW262.26 g/mol
LogP-0.11
Rot. Bonds4

About 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione

3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione (PubChem CID 154062584) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione
PubChem CID154062584
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione
SMILESN[C@@H](Cc1ccccc1)C(=O)C1CC(=O)N(O)C1=O
InChIInChI=1S/C13H14N2O4/c14-10(6-8-4-2-1-3-5-8)12(17)9-7-11(16)15(19)13(9)18/h1-5,9-10,19H,6-7,14H2/t9?,10-/m0/s1
InChIKeyXOOSBMYZCMMBBA-AXDSSHIGSA-N
XLogP-0.11
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;1-hydroxypyrrolidine-2,5-dione
CID 160827059
benzyl N-[(2S)-1-(1-hydroxy-2,5-dioxopyrrolidin-3-yl)-1-oxopropan-2-yl]carbamate
CID 67905788
2-amino-1-cyclooctyl-3-phenylpropan-1-one
CID 139435291
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
3-amino-1,4-diphenylbutan-2-one
CID 20792391
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
2-amino-1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 57096305
(2S)-2-amino-3-phenylpropanoic acid;phosphoric acid
CID 69256831

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione (CID 154062584) is 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione is N[C@@H](Cc1ccccc1)C(=O)C1CC(=O)N(O)C1=O.
What is the InChIKey of 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione?
The InChIKey is XOOSBMYZCMMBBA-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-10(6-8-4-2-1-3-5-8)12(17)9-7-11(16)15(19)13(9)18/h1-5,9-10,19H,6-7,14H2/t9?,10-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione?
3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione has a molecular weight of 262.26 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-phenylpropanoyl]-1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 154062584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).