2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

C22H26N2O8S — CID 19869160

IUPAC2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1(N2OCC(NC(=S)Cc3ccccc3)C2=O)CCC(=O)O1
InChIInChI=1S/C22H26N2O8S/c1-21(2,3)19(27)29-13-30-20(28)22(10-9-17(25)32-22)24-18(26)15(12-31-24)23-16(33)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,23,33)
InChIKeySDPUXOKEFXFTRR-UHFFFAOYSA-N
MW478.52 g/mol
LogP1.41
Rot. Bonds7

About 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate

2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (PubChem CID 19869160) has the molecular formula C22H26N2O8S and a molecular weight of 478.52 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
PubChem CID19869160
Molecular FormulaC22H26N2O8S
Molecular Weight478.52 g/mol
Exact Mass478.14
IUPAC Name2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
SMILESCC(C)(C)C(=O)OCOC(=O)C1(N2OCC(NC(=S)Cc3ccccc3)C2=O)CCC(=O)O1
InChIInChI=1S/C22H26N2O8S/c1-21(2,3)19(27)29-13-30-20(28)22(10-9-17(25)32-22)24-18(26)15(12-31-24)23-16(33)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,23,33)
InChIKeySDPUXOKEFXFTRR-UHFFFAOYSA-N
XLogP1.41
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

5-oxo-2-[(4S)-3-oxo-4-[(2-phenylacetyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14164552
benzhydryl 2-[(4S)-4-(3-cyanobut-3-enethioylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 88666034
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14798654
benzhydryl 5-oxo-2-[3-oxo-4-[[2-(phenylmethoxycarbonylamino)acetyl]amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate
CID 14095994
benzhydryl 2-[(4S)-4-[[(Z)-2-carbamoyl-4-fluorobut-3-enethioyl]amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 131716297
2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 67905969
5-oxo-2-[(4S)-3-oxo-4-(2-trimethylsilylethoxycarbonylamino)-1,2-oxazolidin-2-yl]oxolane-2-carboxylic acid
CID 14095822
2-[4-[(2-ethoxy-2-methanethioyl-3-sulfanylidenepropanoyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
CID 57161419
(4-nitrophenyl)methyl 5-oxo-2-[(4S)-3-oxo-4-(phenylmethoxycarbonylamino)oxazinan-2-yl]oxolane-2-carboxylate
CID 70428953
sodium 2-[(4S)-4-[(5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905916
sodium 2-[(4S)-4-(2-methylpropoxycarbonylamino)-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 67905968
sodium 2-[(4S)-4-[(2-methoxy-2-oxoacetyl)amino]-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylate
CID 23696128

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate (CID 19869160) is 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is CC(C)(C)C(=O)OCOC(=O)C1(N2OCC(NC(=S)Cc3ccccc3)C2=O)CCC(=O)O1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
The InChIKey is SDPUXOKEFXFTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O8S/c1-21(2,3)19(27)29-13-30-20(28)22(10-9-17(25)32-22)24-18(26)15(12-31-24)23-16(33)11-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,23,33).
What are the key properties of 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 5-oxo-2-[3-oxo-4-[(2-phenylethanethioyl)amino]-1,2-oxazolidin-2-yl]oxolane-2-carboxylate is sourced from PubChem (CID 19869160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).