methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate

C23H29N3O8 — CID 135012486

IUPACmethyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
SMILESCOC(=O)[C@H](N)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C2COC(C)(C)O2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H29N3O8/c1-23(2)32-12-14(34-23)18-19(31-11-13-7-5-4-6-8-13)16(17(24)21(28)30-3)20(33-18)26-10-9-15(27)25-22(26)29/h4-10,14,16-20H,11-12,24H2,1-3H3,(H,25,27,29)/t14?,16-,17-,18-,19-,20-/m1/s1
InChIKeyZZDZHSPKDURGIH-YORDWOLRSA-N
MW475.50 g/mol
LogP0.29
Rot. Bonds7

About methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate

methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate (PubChem CID 135012486) has the molecular formula C23H29N3O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
PubChem CID135012486
Molecular FormulaC23H29N3O8
Molecular Weight475.50 g/mol
Exact Mass475.20
IUPAC Namemethyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate
SMILESCOC(=O)[C@H](N)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C2COC(C)(C)O2)O[C@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C23H29N3O8/c1-23(2)32-12-14(34-23)18-19(31-11-13-7-5-4-6-8-13)16(17(24)21(28)30-3)20(33-18)26-10-9-15(27)25-22(26)29/h4-10,14,16-20H,11-12,24H2,1-3H3,(H,25,27,29)/t14?,16-,17-,18-,19-,20-/m1/s1
InChIKeyZZDZHSPKDURGIH-YORDWOLRSA-N
XLogP0.29
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate with MolForge

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Related Compounds

[(1R,3R,4R,8S)-3-(2,4-dioxopyrimidin-1-yl)-8-phenylmethoxy-2,6-dioxabicyclo[3.2.1]octan-4-yl]methyl acetate
CID 70169308
methyl (2S)-2-amino-2-[(2R,3S,4S,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]oxy]oxan-3-yl]acetate
CID 101488558
[(1S,6R)-8-(2,4-dioxopyrimidin-1-yl)-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-7-yl] benzoate
CID 58940111
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
[(2R,3R,4R,5R,9S)-3-acetyloxy-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxy-1-oxaspiro[4.4]non-6-en-9-yl] acetate
CID 134833669
1-[(2R,3R,4S,5S)-5-(bromomethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 70169760
1-[(1S,6S)-7-hydroxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecan-8-yl]pyrimidine-2,4-dione
CID 58940322
[(2R,3R,4R,5S)-5-[1,2-bis(methylsulfonyloxy)ethyl]-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl] acetate
CID 102413502
methyl 5-(2,4-dioxopyrimidin-1-yl)-3-methyl-2-(phenylmethoxymethyl)oxolane-3-carboxylate
CID 59278885
1-[(1S,3R)-1-ethyl-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 177248449
1-[(2R,5R)-5-(1,2-dihydroxyethyl)-3-hydroxy-4-phenylmethoxyoxolan-2-yl]pyrimidine-2,4-dione
CID 178052101
1-[(2S,3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71500431

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate?
The IUPAC name of methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate (CID 135012486) is methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate.
What is the SMILES notation for methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate?
The canonical SMILES for methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate is COC(=O)[C@H](N)[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C2COC(C)(C)O2)O[C@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate?
The InChIKey is ZZDZHSPKDURGIH-YORDWOLRSA-N. The full InChI is InChI=1S/C23H29N3O8/c1-23(2)32-12-14(34-23)18-19(31-11-13-7-5-4-6-8-13)16(17(24)21(28)30-3)20(33-18)26-10-9-15(27)25-22(26)29/h4-10,14,16-20H,11-12,24H2,1-3H3,(H,25,27,29)/t14?,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate?
methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate has a molecular weight of 475.50 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-[(2R,3R,4R,5S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-(2,4-dioxopyrimidin-1-yl)-4-phenylmethoxyoxolan-3-yl]acetate is sourced from PubChem (CID 135012486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).