methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate

C19H26N2O6 — CID 68782562

IUPACmethyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-19(2)26-15(17(23)20-11-7-10-14(22)25-3)16(27-19)18(24)21-12-13-8-5-4-6-9-13/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,20,23)(H,21,24)/t15-,16-/m1/s1
InChIKeyGIYMMUZWRRMGHR-HZPDHXFCSA-N
MW378.43 g/mol
LogP0.89
Rot. Bonds8

About methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate

methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate (PubChem CID 68782562) has the molecular formula C19H26N2O6 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate
PubChem CID68782562
Molecular FormulaC19H26N2O6
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namemethyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C19H26N2O6/c1-19(2)26-15(17(23)20-11-7-10-14(22)25-3)16(27-19)18(24)21-12-13-8-5-4-6-9-13/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,20,23)(H,21,24)/t15-,16-/m1/s1
InChIKeyGIYMMUZWRRMGHR-HZPDHXFCSA-N
XLogP0.89
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate 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 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate (CID 68782562) is methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)[C@@H]1OC(C)(C)O[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate?
The InChIKey is GIYMMUZWRRMGHR-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H26N2O6/c1-19(2)26-15(17(23)20-11-7-10-14(22)25-3)16(27-19)18(24)21-12-13-8-5-4-6-9-13/h4-6,8-9,15-16H,7,10-12H2,1-3H3,(H,20,23)(H,21,24)/t15-,16-/m1/s1.
What are the key properties of methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate?
methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate has a molecular weight of 378.43 g/mol, XLogP of 0.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4R,5R)-5-(benzylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]amino]butanoate is sourced from PubChem (CID 68782562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).