(4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid

C15H27NO5S — CID 91593982

IUPAC(4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCCSCC[C@@H]1C(C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5S/c1-7-22-9-8-10-11(12(17)18)20-15(5,6)16(10)13(19)21-14(2,3)4/h10-11H,7-9H2,1-6H3,(H,17,18)/t10-,11?/m1/s1
InChIKeyGFGMFARQCAJYIB-NFJWQWPMSA-N
MW333.45 g/mol
LogP2.95
Rot. Bonds5

About (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid

(4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (PubChem CID 91593982) has the molecular formula C15H27NO5S and a molecular weight of 333.45 g/mol. Its IUPAC name is (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
PubChem CID91593982
Molecular FormulaC15H27NO5S
Molecular Weight333.45 g/mol
Exact Mass333.16
IUPAC Name(4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
SMILESCCSCC[C@@H]1C(C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5S/c1-7-22-9-8-10-11(12(17)18)20-15(5,6)16(10)13(19)21-14(2,3)4/h10-11H,7-9H2,1-6H3,(H,17,18)/t10-,11?/m1/s1
InChIKeyGFGMFARQCAJYIB-NFJWQWPMSA-N
XLogP2.95
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-4-(azidomethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 86677501
tert-butyl (4S,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 70020533
5-hydroxy-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 140903609
2,2,5-trimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-4-carboxylic acid
CID 54594433
3-O-tert-butyl 5-O-methyl (4R,5S)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 70239636
3-O-tert-butyl 5-O-methyl (4S,5R)-4-benzyl-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
CID 11121633
tert-butyl (4S)-4-(ethylsulfanylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 23650636
tert-butyl (4S,5S)-5-(cyanomethyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11472003
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
tert-butyl (4S)-5-(benzamidocarbamoyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 69461339
(4R,5S)-4-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid
CID 67939585
tert-butyl 5-[3-(hydroxymethyl)oxiran-2-yl]-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 76513548

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid (CID 91593982) is (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is CCSCC[C@@H]1C(C(=O)O)OC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is GFGMFARQCAJYIB-NFJWQWPMSA-N. The full InChI is InChI=1S/C15H27NO5S/c1-7-22-9-8-10-11(12(17)18)20-15(5,6)16(10)13(19)21-14(2,3)4/h10-11H,7-9H2,1-6H3,(H,17,18)/t10-,11?/m1/s1.
What are the key properties of (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid?
(4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 333.45 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-ethylsulfanylethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 91593982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).