methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

C18H26N4O7S — CID 10895503

IUPACmethyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)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(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N4O7S/c1-10-7-21(16(26)20-14(10)24)8-12(23)22-11(15(25)28-5)9-30-13(22)6-19-17(27)29-18(2,3)4/h7,11,13H,6,8-9H2,1-5H3,(H,19,27)(H,20,24,26)/t11-,13-/m0/s1
InChIKeyUUERZQSONFJMSX-AAEUAGOBSA-N
MW442.49 g/mol
LogP-0.19
Rot. Bonds5

About methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate

methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 10895503) has the molecular formula C18H26N4O7S and a molecular weight of 442.49 g/mol. Its IUPAC name is methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate
PubChem CID10895503
Molecular FormulaC18H26N4O7S
Molecular Weight442.49 g/mol
Exact Mass442.15
IUPAC Namemethyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)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(=O)Cn1cc(C)c(=O)[nH]c1=O
InChIInChI=1S/C18H26N4O7S/c1-10-7-21(16(26)20-14(10)24)8-12(23)22-11(15(25)28-5)9-30-13(22)6-19-17(27)29-18(2,3)4/h7,11,13H,6,8-9H2,1-5H3,(H,19,27)(H,20,24,26)/t11-,13-/m0/s1
InChIKeyUUERZQSONFJMSX-AAEUAGOBSA-N
XLogP-0.19
TPSA139.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)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 (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate (CID 10895503) is methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)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(=O)Cn1cc(C)c(=O)[nH]c1=O.
What is the InChIKey of methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is UUERZQSONFJMSX-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H26N4O7S/c1-10-7-21(16(26)20-14(10)24)8-12(23)22-11(15(25)28-5)9-30-13(22)6-19-17(27)29-18(2,3)4/h7,11,13H,6,8-9H2,1-5H3,(H,19,27)(H,20,24,26)/t11-,13-/m0/s1.
What are the key properties of methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate?
methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 442.49 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-3-[2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 10895503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).