[(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

C21H21NO5 — CID 56677023

IUPAC[(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@@H](O)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO5/c1-14(23)26-17-12-13-18(24)27-21(17)20(25)19(15-8-4-2-5-9-15)22-16-10-6-3-7-11-16/h2-13,17,19-22,25H,1H3/t17-,19-,20-,21-/m0/s1
InChIKeyHWTDEWGTPJYPIU-VMXMFDLUSA-N
MW367.40 g/mol
LogP2.61
Rot. Bonds6

About [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate

[(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (PubChem CID 56677023) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
PubChem CID56677023
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name[(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
SMILESCC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@@H](O)[C@@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO5/c1-14(23)26-17-12-13-18(24)27-21(17)20(25)19(15-8-4-2-5-9-15)22-16-10-6-3-7-11-16/h2-13,17,19-22,25H,1H3/t17-,19-,20-,21-/m0/s1
InChIKeyHWTDEWGTPJYPIU-VMXMFDLUSA-N
XLogP2.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The IUPAC name of [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate (CID 56677023) is [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The canonical SMILES for [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is CC(=O)O[C@H]1C=CC(=O)O[C@@H]1[C@@H](O)[C@@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
The InChIKey is HWTDEWGTPJYPIU-VMXMFDLUSA-N. The full InChI is InChI=1S/C21H21NO5/c1-14(23)26-17-12-13-18(24)27-21(17)20(25)19(15-8-4-2-5-9-15)22-16-10-6-3-7-11-16/h2-13,17,19-22,25H,1H3/t17-,19-,20-,21-/m0/s1.
What are the key properties of [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate?
[(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate has a molecular weight of 367.40 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[(1S,2S)-2-anilino-1-hydroxy-2-phenylethyl]-6-oxo-2,3-dihydropyran-3-yl] acetate is sourced from PubChem (CID 56677023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).