(5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione

C21H21NO4 — CID 69135229

IUPAC(5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESN[C@H](Cc1ccccc1)C(O)=C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C21H21NO4/c22-16(13-15-9-5-2-6-10-15)19(23)18-20(24)17(26-21(18)25)12-11-14-7-3-1-4-8-14/h1-10,16-17,23H,11-13,22H2/t16-,17+/m1/s1
InChIKeyHYSIQFZFCHPUNC-SJORKVTESA-N
MW351.40 g/mol
LogP2.50
Rot. Bonds6

About (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione

(5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione (PubChem CID 69135229) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
PubChem CID69135229
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione
SMILESN[C@H](Cc1ccccc1)C(O)=C1C(=O)O[C@@H](CCc2ccccc2)C1=O
InChIInChI=1S/C21H21NO4/c22-16(13-15-9-5-2-6-10-15)19(23)18-20(24)17(26-21(18)25)12-11-14-7-3-1-4-8-14/h1-10,16-17,23H,11-13,22H2/t16-,17+/m1/s1
InChIKeyHYSIQFZFCHPUNC-SJORKVTESA-N
XLogP2.50
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The IUPAC name of (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione (CID 69135229) is (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione.
What is the SMILES notation for (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The canonical SMILES for (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione is N[C@H](Cc1ccccc1)C(O)=C1C(=O)O[C@@H](CCc2ccccc2)C1=O.
What is the InChIKey of (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
The InChIKey is HYSIQFZFCHPUNC-SJORKVTESA-N. The full InChI is InChI=1S/C21H21NO4/c22-16(13-15-9-5-2-6-10-15)19(23)18-20(24)17(26-21(18)25)12-11-14-7-3-1-4-8-14/h1-10,16-17,23H,11-13,22H2/t16-,17+/m1/s1.
What are the key properties of (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione?
(5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione has a molecular weight of 351.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(2R)-2-amino-1-hydroxy-3-phenylpropylidene]-5-(2-phenylethyl)oxolane-2,4-dione is sourced from PubChem (CID 69135229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).