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

C23H30N4O7 — CID 10504693

IUPACmethyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-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](n2cc(C)c(=O)[nH]c2=O)ON1Cc1ccccc1
InChIInChI=1S/C23H30N4O7/c1-14-12-26(21(30)25-19(14)28)17-11-16(27(34-17)13-15-9-7-6-8-10-15)18(20(29)32-5)24-22(31)33-23(2,3)4/h6-10,12,16-18H,11,13H2,1-5H3,(H,24,31)(H,25,28,30)/t16-,17+,18+/m1/s1
InChIKeyVKEGNZIHQLNXAP-SQNIBIBYSA-N
MW474.51 g/mol
LogP1.62
Rot. Bonds6

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

methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 10504693) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID10504693
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Namemethyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-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](n2cc(C)c(=O)[nH]c2=O)ON1Cc1ccccc1
InChIInChI=1S/C23H30N4O7/c1-14-12-26(21(30)25-19(14)28)17-11-16(27(34-17)13-15-9-7-6-8-10-15)18(20(29)32-5)24-22(31)33-23(2,3)4/h6-10,12,16-18H,11,13H2,1-5H3,(H,24,31)(H,25,28,30)/t16-,17+,18+/m1/s1
InChIKeyVKEGNZIHQLNXAP-SQNIBIBYSA-N
XLogP1.62
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
1-[(3R,5S)-2-benzyl-3-naphthalen-1-yl-1,2-oxazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 78319332
1-[(3S,5R)-2-benzyl-3-pyridin-3-yl-1,2-oxazolidin-5-yl]-5-methylpyrimidine-2,4-dione
CID 102129284
[(2R,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(3,3,3-triphenylpropoxymethyl)oxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 46836488
benzyl N-[(3R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 102123003
benzyl (2S)-6-[[1-[[(2R,3S,5R)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]triazol-4-yl]methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 46226878
[(2S,3S,5R)-3-(dimethylamino)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxyamino]-3-phenylpropanoate
CID 46933909
5-methyl-1-[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl]pyrimidine-2,4-dione
CID 52944921
[(2S,4R,6S)-4-benzoyloxy-6-(5-methyl-2,4-dioxopyrimidin-1-yl)oxan-2-yl]methyl benzoate
CID 10412106
1-[(2R,4S,5R)-5-(1-hydrazinyl-3-phenylpropan-2-yl)-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 18658253
5-methyl-1-[(2R,4R)-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 54768279
1-O-tert-butyl 5-O-[[(2R,3S,5R)-3-fluoro-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 57341293

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 10504693) is methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-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](n2cc(C)c(=O)[nH]c2=O)ON1Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is VKEGNZIHQLNXAP-SQNIBIBYSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-14-12-26(21(30)25-19(14)28)17-11-16(27(34-17)13-15-9-7-6-8-10-15)18(20(29)32-5)24-22(31)33-23(2,3)4/h6-10,12,16-18H,11,13H2,1-5H3,(H,24,31)(H,25,28,30)/t16-,17+,18+/m1/s1.
What are the key properties of methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 474.51 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,5S)-2-benzyl-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-1,2-oxazolidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 10504693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).