ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate

C27H35NO7 — CID 59065911

IUPACethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H]([C@H](O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]12)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35NO7/c1-5-32-25(30)20(21(29)22-23-24(26(31-4)33-22)35-27(2,3)34-23)28(16-18-12-8-6-9-13-18)17-19-14-10-7-11-15-19/h6-15,20-24,26,29H,5,16-17H2,1-4H3/t20-,21-,22+,23+,24+,26+/m0/s1
InChIKeyQOWZSSQNPZCOAY-GSHSSDCSSA-N
MW485.58 g/mol
LogP2.87
Rot. Bonds10

About ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate

ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate (PubChem CID 59065911) has the molecular formula C27H35NO7 and a molecular weight of 485.58 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate
PubChem CID59065911
Molecular FormulaC27H35NO7
Molecular Weight485.58 g/mol
Exact Mass485.24
IUPAC Nameethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate
SMILESCCOC(=O)[C@H]([C@H](O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]12)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35NO7/c1-5-32-25(30)20(21(29)22-23-24(26(31-4)33-22)35-27(2,3)34-23)28(16-18-12-8-6-9-13-18)17-19-14-10-7-11-15-19/h6-15,20-24,26,29H,5,16-17H2,1-4H3/t20-,21-,22+,23+,24+,26+/m0/s1
InChIKeyQOWZSSQNPZCOAY-GSHSSDCSSA-N
XLogP2.87
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
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
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 (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
(3aS,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697439
[(3aS,5R,6S,6aR)-6-hydroxy-2-oxo-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697479
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]-1-benzylaziridine-2-carboxylate
CID 134884073

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate?
The IUPAC name of ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate (CID 59065911) is ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate?
The canonical SMILES for ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate is CCOC(=O)[C@H]([C@H](O)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@H]12)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate?
The InChIKey is QOWZSSQNPZCOAY-GSHSSDCSSA-N. The full InChI is InChI=1S/C27H35NO7/c1-5-32-25(30)20(21(29)22-23-24(26(31-4)33-22)35-27(2,3)34-23)28(16-18-12-8-6-9-13-18)17-19-14-10-7-11-15-19/h6-15,20-24,26,29H,5,16-17H2,1-4H3/t20-,21-,22+,23+,24+,26+/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate?
ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate has a molecular weight of 485.58 g/mol, XLogP of 2.87, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate is sourced from PubChem (CID 59065911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).