(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid

C19H25NO8 — CID 10524726

IUPAC(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid
SMILESCO[C@H]1O[C@H]([C@H](C(=O)O)N(Cc2ccccc2)OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H25NO8/c1-11(21)28-20(10-12-8-6-5-7-9-12)13(17(22)23)14-15-16(18(24-4)25-14)27-19(2,3)26-15/h5-9,13-16,18H,10H2,1-4H3,(H,22,23)/t13-,14-,15+,16+,18+/m1/s1
InChIKeyYGDDBQAUYHOYCA-LFRCEIEQSA-N
MW395.41 g/mol
LogP1.31
Rot. Bonds7

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

(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid (PubChem CID 10524726) has the molecular formula C19H25NO8 and a molecular weight of 395.41 g/mol. Its IUPAC name is (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid
PubChem CID10524726
Molecular FormulaC19H25NO8
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid
SMILESCO[C@H]1O[C@H]([C@H](C(=O)O)N(Cc2ccccc2)OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C19H25NO8/c1-11(21)28-20(10-12-8-6-5-7-9-12)13(17(22)23)14-15-16(18(24-4)25-14)27-19(2,3)26-15/h5-9,13-16,18H,10H2,1-4H3,(H,22,23)/t13-,14-,15+,16+,18+/m1/s1
InChIKeyYGDDBQAUYHOYCA-LFRCEIEQSA-N
XLogP1.31
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid 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
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
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
(3S,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 102426907
ethyl (3R)-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 134918657
tert-butyl 2-[(3S,3aR,4S,6aS)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 134924649

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid?
The IUPAC name of (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid (CID 10524726) is (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid.
What is the SMILES notation for (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid?
The canonical SMILES for (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid is CO[C@H]1O[C@H]([C@H](C(=O)O)N(Cc2ccccc2)OC(C)=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid?
The InChIKey is YGDDBQAUYHOYCA-LFRCEIEQSA-N. The full InChI is InChI=1S/C19H25NO8/c1-11(21)28-20(10-12-8-6-5-7-9-12)13(17(22)23)14-15-16(18(24-4)25-14)27-19(2,3)26-15/h5-9,13-16,18H,10H2,1-4H3,(H,22,23)/t13-,14-,15+,16+,18+/m1/s1.
What are the key properties of (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid?
(2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid has a molecular weight of 395.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[acetyloxy(benzyl)amino]acetic acid is sourced from PubChem (CID 10524726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).