methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate

C26H31NO8 — CID 10528900

IUPACmethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate
SMILESCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C26H31NO8/c1-17(28)35-27(15-18-11-7-5-8-12-18)20(24(29)30-4)21-22(31-16-19-13-9-6-10-14-19)23-25(32-21)34-26(2,3)33-23/h5-14,20-23,25H,15-16H2,1-4H3/t20-,21+,22-,23+,25+/m0/s1
InChIKeyQZVPLAQJZOQXSY-ZFAFIAQSSA-N
MW485.53 g/mol
LogP2.97
Rot. Bonds9

About methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate

methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate (PubChem CID 10528900) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate
PubChem CID10528900
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Namemethyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate
SMILESCOC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(Cc1ccccc1)OC(C)=O
InChIInChI=1S/C26H31NO8/c1-17(28)35-27(15-18-11-7-5-8-12-18)20(24(29)30-4)21-22(31-16-19-13-9-6-10-14-19)23-25(32-21)34-26(2,3)33-23/h5-14,20-23,25H,15-16H2,1-4H3/t20-,21+,22-,23+,25+/m0/s1
InChIKeyQZVPLAQJZOQXSY-ZFAFIAQSSA-N
XLogP2.97
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 52.97
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,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate with MolForge

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Related Compounds

ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
3-((3aR,5R,6S,6aR)-6-Benzyloxy-2,2-dimethyl-tetrahydro-furo[2,3-d][1,3]dioxol-5-yl)-3-(2-ethoxycarbonyl-ethylamino)-propionic acid, ethyl ester
CID 497042
2-[1-Benzyl-3-[(3ar,5r,6s,6ar)-6-(benzyloxy)-2,2-dimethyl-6-(trifluoromethyl)tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]aziridin-2-yl]-2-oxoethyl acetate
CID 145865645
3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)-N-hydroxypropanamide
CID 76322852
L-2-(1,2:5,6-di-O-isopropylidene-alpha-D-allofuranos-3-yl) dibenzyl-tert-butyle glycinate
CID 10951929
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
Idoazeridine
CID 11503381
ethyl (2R,3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)-2-hydroxypropanoate
CID 11662827
ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate
CID 23634797
(3S,3aS,6aS)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696555
(3S,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696556
(3R,3aR,6aR)-2-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,6,6a-tetrahydrofuro[2,3-d][1,2]oxazol-5-one
CID 101696557

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate?
The IUPAC name of methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate (CID 10528900) is methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate.
What is the SMILES notation for methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate?
The canonical SMILES for methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate is COC(=O)[C@H]([C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)N(Cc1ccccc1)OC(C)=O.
What is the InChIKey of methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate?
The InChIKey is QZVPLAQJZOQXSY-ZFAFIAQSSA-N. The full InChI is InChI=1S/C26H31NO8/c1-17(28)35-27(15-18-11-7-5-8-12-18)20(24(29)30-4)21-22(31-16-19-13-9-6-10-14-19)23-25(32-21)34-26(2,3)33-23/h5-14,20-23,25H,15-16H2,1-4H3/t20-,21+,22-,23+,25+/m0/s1.
What are the key properties of methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate?
methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate has a molecular weight of 485.53 g/mol, XLogP of 2.97, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[acetyloxy(benzyl)amino]acetate is sourced from PubChem (CID 10528900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).