methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate

C20H27NO8 — CID 10070076

IUPACmethyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate
SMILESCOCOC[C@@](NC(=O)c1ccccc1)(C(=O)OC)[C@H]1OC(C)(C)O[C@@H]1CC=O
InChIInChI=1S/C20H27NO8/c1-19(2)28-15(10-11-22)16(29-19)20(18(24)26-4,12-27-13-25-3)21-17(23)14-8-6-5-7-9-14/h5-9,11,15-16H,10,12-13H2,1-4H3,(H,21,23)/t15-,16+,20+/m1/s1
InChIKeyQNJIEENERXXWSN-GUXCAODWSA-N
MW409.44 g/mol
LogP1.06
Rot. Bonds10

About methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate

methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate (PubChem CID 10070076) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate
PubChem CID10070076
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Namemethyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate
SMILESCOCOC[C@@](NC(=O)c1ccccc1)(C(=O)OC)[C@H]1OC(C)(C)O[C@@H]1CC=O
InChIInChI=1S/C20H27NO8/c1-19(2)28-15(10-11-22)16(29-19)20(18(24)26-4,12-27-13-25-3)21-17(23)14-8-6-5-7-9-14/h5-9,11,15-16H,10,12-13H2,1-4H3,(H,21,23)/t15-,16+,20+/m1/s1
InChIKeyQNJIEENERXXWSN-GUXCAODWSA-N
XLogP1.06
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)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 (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate?
The IUPAC name of methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate (CID 10070076) is methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate?
The canonical SMILES for methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate is COCOC[C@@](NC(=O)c1ccccc1)(C(=O)OC)[C@H]1OC(C)(C)O[C@@H]1CC=O.
What is the InChIKey of methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate?
The InChIKey is QNJIEENERXXWSN-GUXCAODWSA-N. The full InChI is InChI=1S/C20H27NO8/c1-19(2)28-15(10-11-22)16(29-19)20(18(24)26-4,12-27-13-25-3)21-17(23)14-8-6-5-7-9-14/h5-9,11,15-16H,10,12-13H2,1-4H3,(H,21,23)/t15-,16+,20+/m1/s1.
What are the key properties of methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate?
methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate has a molecular weight of 409.44 g/mol, XLogP of 1.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-2-[(4R,5R)-2,2-dimethyl-5-(2-oxoethyl)-1,3-dioxolan-4-yl]-3-(methoxymethoxy)propanoate is sourced from PubChem (CID 10070076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).