[(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate

C27H35NO6S — CID 71168280

IUPAC[(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate
SMILESCCCCOCC(OC(C)Sc1ccccc1)[C@@H](OC(C)=O)[C@H]1CN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H35NO6S/c1-4-5-16-31-19-25(33-21(3)35-23-14-10-7-11-15-23)26(32-20(2)29)24-18-28(27(30)34-24)17-22-12-8-6-9-13-22/h6-15,21,24-26H,4-5,16-19H2,1-3H3/t21?,24-,25?,26+/m1/s1
InChIKeyYGRHRANWWJEYDT-RWLGUYTISA-N
MW501.65 g/mol
LogP5.28
Rot. Bonds14

About [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate

[(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate (PubChem CID 71168280) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate
PubChem CID71168280
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Name[(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate
SMILESCCCCOCC(OC(C)Sc1ccccc1)[C@@H](OC(C)=O)[C@H]1CN(Cc2ccccc2)C(=O)O1
InChIInChI=1S/C27H35NO6S/c1-4-5-16-31-19-25(33-21(3)35-23-14-10-7-11-15-23)26(32-20(2)29)24-18-28(27(30)34-24)17-22-12-8-6-9-13-22/h6-15,21,24-26H,4-5,16-19H2,1-3H3/t21?,24-,25?,26+/m1/s1
InChIKeyYGRHRANWWJEYDT-RWLGUYTISA-N
XLogP5.28
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate?
The IUPAC name of [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate (CID 71168280) is [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate.
What is the SMILES notation for [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate?
The canonical SMILES for [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate is CCCCOCC(OC(C)Sc1ccccc1)[C@@H](OC(C)=O)[C@H]1CN(Cc2ccccc2)C(=O)O1.
What is the InChIKey of [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate?
The InChIKey is YGRHRANWWJEYDT-RWLGUYTISA-N. The full InChI is InChI=1S/C27H35NO6S/c1-4-5-16-31-19-25(33-21(3)35-23-14-10-7-11-15-23)26(32-20(2)29)24-18-28(27(30)34-24)17-22-12-8-6-9-13-22/h6-15,21,24-26H,4-5,16-19H2,1-3H3/t21?,24-,25?,26+/m1/s1.
What are the key properties of [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate?
[(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate has a molecular weight of 501.65 g/mol, XLogP of 5.28, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5R)-3-benzyl-2-oxo-1,3-oxazolidin-5-yl]-3-butoxy-2-(1-phenylsulfanylethoxy)propyl] acetate is sourced from PubChem (CID 71168280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).