methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

C13H22N2O5S — CID 10958124

IUPACmethyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](CNC(=O)OC(C)(C)C)N1C(C)=O
InChIInChI=1S/C13H22N2O5S/c1-8(16)15-9(11(17)19-5)7-21-10(15)6-14-12(18)20-13(2,3)4/h9-10H,6-7H2,1-5H3,(H,14,18)/t9-,10+/m0/s1
InChIKeyWNMICHYUICPVBA-VHSXEESVSA-N
MW318.40 g/mol
LogP0.97
Rot. Bonds3

About methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 10958124) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
PubChem CID10958124
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Namemethyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H](CNC(=O)OC(C)(C)C)N1C(C)=O
InChIInChI=1S/C13H22N2O5S/c1-8(16)15-9(11(17)19-5)7-21-10(15)6-14-12(18)20-13(2,3)4/h9-10H,6-7H2,1-5H3,(H,14,18)/t9-,10+/m0/s1
InChIKeyWNMICHYUICPVBA-VHSXEESVSA-N
XLogP0.97
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (CID 10958124) is methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate is COC(=O)[C@@H]1CS[C@H](CNC(=O)OC(C)(C)C)N1C(C)=O.
What is the InChIKey of methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is WNMICHYUICPVBA-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-8(16)15-9(11(17)19-5)7-21-10(15)6-14-12(18)20-13(2,3)4/h9-10H,6-7H2,1-5H3,(H,14,18)/t9-,10+/m0/s1.
What are the key properties of methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-3-acetyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 10958124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).