methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate

C19H27NO6 — CID 71489337

IUPACmethyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
SMILESCOC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C19H27NO6/c1-19(2)25-17-16(23-4)15(24-18(17)26-19)13(10-14(21)22-3)20-11-12-8-6-5-7-9-12/h5-9,13,15-18,20H,10-11H2,1-4H3/t13-,15+,16+,17+,18+/m0/s1
InChIKeyJMMBPRCYGCCNBS-CZIOMAOESA-N
MW365.43 g/mol
LogP1.60
Rot. Bonds7

About methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate

methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate (PubChem CID 71489337) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
PubChem CID71489337
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Namemethyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
SMILESCOC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C19H27NO6/c1-19(2)25-17-16(23-4)15(24-18(17)26-19)13(10-14(21)22-3)20-11-12-8-6-5-7-9-12/h5-9,13,15-18,20H,10-11H2,1-4H3/t13-,15+,16+,17+,18+/m0/s1
InChIKeyJMMBPRCYGCCNBS-CZIOMAOESA-N
XLogP1.60
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate 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

methyl (3S)-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-(benzylamino)propanoate
CID 25170512
methyl (3R)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 71489561
methyl 3-amino-3-(6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)propanoate
CID 23599628
methyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 11788094
methyl (3R)-3-[(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-formyloxypropanoate
CID 11057992
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
methyl 3-(benzylamino)-3-cyclopropylpropanoate
CID 134161981
methyl (3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[(3S)-3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 122404369
1-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzyl-2-(4-methylphenyl)sulfonylethanamine
CID 11512177
methyl 3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[[3-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 11788093
ethyl (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-(cyclohexylamino)propanoate
CID 66573876
ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[(4-chlorophenyl)carbamoylamino]propanoate
CID 22211098

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate?
The IUPAC name of methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate (CID 71489337) is methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate.
What is the SMILES notation for methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate?
The canonical SMILES for methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate is COC(=O)C[C@H](NCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC.
What is the InChIKey of methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate?
The InChIKey is JMMBPRCYGCCNBS-CZIOMAOESA-N. The full InChI is InChI=1S/C19H27NO6/c1-19(2)25-17-16(23-4)15(24-18(17)26-19)13(10-14(21)22-3)20-11-12-8-6-5-7-9-12/h5-9,13,15-18,20H,10-11H2,1-4H3/t13-,15+,16+,17+,18+/m0/s1.
What are the key properties of methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate?
methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate has a molecular weight of 365.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate is sourced from PubChem (CID 71489337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).