methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate

C20H27NO8 — CID 10501653

IUPACmethyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate
SMILESCOC(=O)[C@H]([C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C20H27NO8/c1-12(22)29-21(11-13-9-7-6-8-10-13)14(18(23)24-4)15-16-17(19(25-5)26-15)28-20(2,3)27-16/h6-10,14-17,19H,11H2,1-5H3/t14-,15+,16+,17+,19+/m0/s1
InChIKeyYXDBEWVVYVWGAX-SEFVSHJNSA-N
MW409.44 g/mol
LogP1.40
Rot. Bonds7

About methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate

methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate (PubChem CID 10501653) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate
PubChem CID10501653
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Namemethyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate
SMILESCOC(=O)[C@H]([C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C20H27NO8/c1-12(22)29-21(11-13-9-7-6-8-10-13)14(18(23)24-4)15-16-17(19(25-5)26-15)28-20(2,3)27-16/h6-10,14-17,19H,11H2,1-5H3/t14-,15+,16+,17+,19+/m0/s1
InChIKeyYXDBEWVVYVWGAX-SEFVSHJNSA-N
XLogP1.40
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497031
(3R,3aR,6aR)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 102426906
(2S)-2-(dibenzylamino)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10503210
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
L-2-(1,2:5,6-di-O-isopropylidene-alpha-D-allofuranos-3-yl) dibenzyl-tert-butyle glycinate
CID 10951929
propan-2-yl (2S)-2-[[(1S)-1-phenylethyl]amino]-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11178749
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
ethyl (3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 11394855
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3S,5S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidine-5-carboxylate
CID 11738743
ethyl (3S,3aR,6R,6aS)-2-benzyl-6-(hydroxymethyl)-4-oxo-3,3a,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole-3-carboxylate
CID 15866809
methyl (3R,5R)-2-benzyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidine-5-carboxylate
CID 101384313

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate?
The IUPAC name of methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate (CID 10501653) is methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate is COC(=O)[C@H]([C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21)N(Cc1ccccc1)OC(C)=O.
What is the InChIKey of methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate?
The InChIKey is YXDBEWVVYVWGAX-SEFVSHJNSA-N. The full InChI is InChI=1S/C20H27NO8/c1-12(22)29-21(11-13-9-7-6-8-10-13)14(18(23)24-4)15-16-17(19(25-5)26-15)28-20(2,3)27-16/h6-10,14-17,19H,11H2,1-5H3/t14-,15+,16+,17+,19+/m0/s1.
What are the key properties of methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate?
methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate has a molecular weight of 409.44 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetate is sourced from PubChem (CID 10501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).