(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one

C22H25NO6 — CID 134832566

IUPAC(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C22H25NO6/c1-16(19(24)14-27-12-17-8-4-2-5-9-17)21(25)23-20(15-29-22(23)26)28-13-18-10-6-3-7-11-18/h2-11,16,19-20,24H,12-15H2,1H3/t16-,19+,20-/m0/s1
InChIKeyNQSAMZIVXDAXHV-DBVUQKKJSA-N
MW399.44 g/mol
LogP2.72
Rot. Bonds9

About (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one (PubChem CID 134832566) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one
PubChem CID134832566
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one
SMILESC[C@H](C(=O)N1C(=O)OC[C@@H]1OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C22H25NO6/c1-16(19(24)14-27-12-17-8-4-2-5-9-17)21(25)23-20(15-29-22(23)26)28-13-18-10-6-3-7-11-18/h2-11,16,19-20,24H,12-15H2,1H3/t16-,19+,20-/m0/s1
InChIKeyNQSAMZIVXDAXHV-DBVUQKKJSA-N
XLogP2.72
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one (CID 134832566) is (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one is C[C@H](C(=O)N1C(=O)OC[C@@H]1OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one?
The InChIKey is NQSAMZIVXDAXHV-DBVUQKKJSA-N. The full InChI is InChI=1S/C22H25NO6/c1-16(19(24)14-27-12-17-8-4-2-5-9-17)21(25)23-20(15-29-22(23)26)28-13-18-10-6-3-7-11-18/h2-11,16,19-20,24H,12-15H2,1H3/t16-,19+,20-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one has a molecular weight of 399.44 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-hydroxy-2-methyl-4-phenylmethoxybutanoyl]-4-phenylmethoxy-1,3-oxazolidin-2-one is sourced from PubChem (CID 134832566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).