(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one

C24H29NO6 — CID 11144402

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(COCC[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO6/c1-17(22(26)12-13-30-15-19-8-10-21(29-2)11-9-19)23(27)25-20(16-31-24(25)28)14-18-6-4-3-5-7-18/h3-11,17,20,22,26H,12-16H2,1-2H3/t17-,20-,22+/m0/s1
InChIKeyFUSILSJJBSUFBZ-RBDMOPTHSA-N
MW427.50 g/mol
LogP3.19
Rot. Bonds10

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one (PubChem CID 11144402) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
PubChem CID11144402
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCOc1ccc(COCC[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO6/c1-17(22(26)12-13-30-15-19-8-10-21(29-2)11-9-19)23(27)25-20(16-31-24(25)28)14-18-6-4-3-5-7-18/h3-11,17,20,22,26H,12-16H2,1-2H3/t17-,20-,22+/m0/s1
InChIKeyFUSILSJJBSUFBZ-RBDMOPTHSA-N
XLogP3.19
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one (CID 11144402) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one is COc1ccc(COCC[C@@H](O)[C@H](C)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is FUSILSJJBSUFBZ-RBDMOPTHSA-N. The full InChI is InChI=1S/C24H29NO6/c1-17(22(26)12-13-30-15-19-8-10-21(29-2)11-9-19)23(27)25-20(16-31-24(25)28)14-18-6-4-3-5-7-18/h3-11,17,20,22,26H,12-16H2,1-2H3/t17-,20-,22+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 427.50 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11144402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).