methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C22H28N4O7 — CID 10718782

IUPACmethyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)ON1Cc1ccccc1
InChIInChI=1S/C22H28N4O7/c1-22(2,3)32-21(30)24-18(19(28)31-4)15-12-17(25-11-10-16(27)23-20(25)29)33-26(15)13-14-8-6-5-7-9-14/h5-11,15,17-18H,12-13H2,1-4H3,(H,24,30)(H,23,27,29)/t15-,17+,18+/m0/s1
InChIKeyZUJZXWNZFOEUGK-CGTJXYLNSA-N
MW460.49 g/mol
LogP1.31
Rot. Bonds6

About methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10718782) has the molecular formula C22H28N4O7 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID10718782
Molecular FormulaC22H28N4O7
Molecular Weight460.49 g/mol
Exact Mass460.20
IUPAC Namemethyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)ON1Cc1ccccc1
InChIInChI=1S/C22H28N4O7/c1-22(2,3)32-21(30)24-18(19(28)31-4)15-12-17(25-11-10-16(27)23-20(25)29)33-26(15)13-14-8-6-5-7-9-14/h5-11,15,17-18H,12-13H2,1-4H3,(H,24,30)(H,23,27,29)/t15-,17+,18+/m0/s1
InChIKeyZUJZXWNZFOEUGK-CGTJXYLNSA-N
XLogP1.31
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10718782) is methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@H](NC(=O)OC(C)(C)C)[C@@H]1C[C@H](n2ccc(=O)[nH]c2=O)ON1Cc1ccccc1.
What is the InChIKey of methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is ZUJZXWNZFOEUGK-CGTJXYLNSA-N. The full InChI is InChI=1S/C22H28N4O7/c1-22(2,3)32-21(30)24-18(19(28)31-4)15-12-17(25-11-10-16(27)23-20(25)29)33-26(15)13-14-8-6-5-7-9-14/h5-11,15,17-18H,12-13H2,1-4H3,(H,24,30)(H,23,27,29)/t15-,17+,18+/m0/s1.
What are the key properties of methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 460.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3S,5R)-2-benzyl-5-(2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10718782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).