(4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one

C23H25NO5 — CID 134940355

IUPAC(4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)/C(=C/c1ccccc1)CO
InChIInChI=1S/C23H25NO5/c1-16(21(26)19(14-25)12-17-8-4-2-5-9-17)22(27)24-20(15-29-23(24)28)13-18-10-6-3-7-11-18/h2-12,16,20-21,25-26H,13-15H2,1H3/b19-12+/t16-,20+,21+/m1/s1
InChIKeyUICDAZCSTVFQMQ-PYWKKLTCSA-N
MW395.45 g/mol
LogP2.65
Rot. Bonds7

About (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 134940355) has the molecular formula C23H25NO5 and a molecular weight of 395.45 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID134940355
Molecular FormulaC23H25NO5
Molecular Weight395.45 g/mol
Exact Mass395.17
IUPAC Name(4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)/C(=C/c1ccccc1)CO
InChIInChI=1S/C23H25NO5/c1-16(21(26)19(14-25)12-17-8-4-2-5-9-17)22(27)24-20(15-29-23(24)28)13-18-10-6-3-7-11-18/h2-12,16,20-21,25-26H,13-15H2,1H3/b19-12+/t16-,20+,21+/m1/s1
InChIKeyUICDAZCSTVFQMQ-PYWKKLTCSA-N
XLogP2.65
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one (CID 134940355) is (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O)/C(=C/c1ccccc1)CO.
What is the InChIKey of (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is UICDAZCSTVFQMQ-PYWKKLTCSA-N. The full InChI is InChI=1S/C23H25NO5/c1-16(21(26)19(14-25)12-17-8-4-2-5-9-17)22(27)24-20(15-29-23(24)28)13-18-10-6-3-7-11-18/h2-12,16,20-21,25-26H,13-15H2,1H3/b19-12+/t16-,20+,21+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 395.45 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E,2R,3S)-3-hydroxy-4-(hydroxymethyl)-2-methyl-5-phenylpent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 134940355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).