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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C17H29NO8 — CID 12991448

IUPACmethyl (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]propanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C17H29NO8/c1-16(2,3)26-15(20)18-9(8-10(19)21-6)11-12(22-7)13-14(23-11)25-17(4,5)24-13/h9,11-14H,8H2,1-7H3,(H,18,20)/t9-,11+,12-,13+,14+/m0/s1
InChIKeyXJNBIGLBPITQSE-JWZAGAIZSA-N
MW375.42 g/mol
LogP1.33
Rot. Bonds5

About 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 12991448) has the molecular formula C17H29NO8 and a molecular weight of 375.42 g/mol. Its IUPAC name is 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (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]propanoate
PubChem CID12991448
Molecular FormulaC17H29NO8
Molecular Weight375.42 g/mol
Exact Mass375.19
IUPAC Namemethyl (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]propanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC
InChIInChI=1S/C17H29NO8/c1-16(2,3)26-15(20)18-9(8-10(19)21-6)11-12(22-7)13-14(23-11)25-17(4,5)24-13/h9,11-14H,8H2,1-7H3,(H,18,20)/t9-,11+,12-,13+,14+/m0/s1
InChIKeyXJNBIGLBPITQSE-JWZAGAIZSA-N
XLogP1.33
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 12991448) is 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)[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,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]propanoate?
The InChIKey is XJNBIGLBPITQSE-JWZAGAIZSA-N. The full InChI is InChI=1S/C17H29NO8/c1-16(2,3)26-15(20)18-9(8-10(19)21-6)11-12(22-7)13-14(23-11)25-17(4,5)24-13/h9,11-14H,8H2,1-7H3,(H,18,20)/t9-,11+,12-,13+,14+/m0/s1.
What are the key properties of 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 375.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 12991448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).