(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate

C13H14N2O4 — CID 67794422

IUPAC(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C13H14N2O4/c14-9(6-8-4-2-1-3-5-8)13(18)19-10-7-11(16)15-12(10)17/h1-5,9-10H,6-7,14H2,(H,15,16,17)/t9-,10?/m0/s1
InChIKeyNJOHSGWISSEZQR-RGURZIINSA-N
MW262.26 g/mol
LogP-0.49
Rot. Bonds4

About (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate

(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate (PubChem CID 67794422) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate
PubChem CID67794422
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C13H14N2O4/c14-9(6-8-4-2-1-3-5-8)13(18)19-10-7-11(16)15-12(10)17/h1-5,9-10H,6-7,14H2,(H,15,16,17)/t9-,10?/m0/s1
InChIKeyNJOHSGWISSEZQR-RGURZIINSA-N
XLogP-0.49
TPSA98.49 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 ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
CID 170984053
[(3R)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 155713089
cyclobutyl (2R)-2-amino-3-phenylpropanoate
CID 104902268
piperidin-4-yl (2R)-2-amino-3-phenylpropanoate
CID 173188794
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclobutyl 2-amino-3-phenylpropanoate;hydrochloride
CID 69387169
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
CID 174469585
CID 174469585
CID 175525029
CID 175525029
(2S)-2-amino-4-oxo-4-phenylmethoxybutanoic acid;3-hydroxypyrrolidine-2,5-dione
CID 174974607
4-[(2R)-2-amino-3-phenylpropanoyl]-3-ethylpiperazine-2,6-dione
CID 79026795

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate (CID 67794422) is (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate is N[C@@H](Cc1ccccc1)C(=O)OC1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate?
The InChIKey is NJOHSGWISSEZQR-RGURZIINSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-9(6-8-4-2-1-3-5-8)13(18)19-10-7-11(16)15-12(10)17/h1-5,9-10H,6-7,14H2,(H,15,16,17)/t9-,10?/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate?
(2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate has a molecular weight of 262.26 g/mol, XLogP of -0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) (2S)-2-amino-3-phenylpropanoate is sourced from PubChem (CID 67794422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).