methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate

C19H33NO10 — CID 134401167

IUPACmethyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate
SMILESCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC
InChIInChI=1S/C19H33NO10/c1-5-15(21)20-19(12-28-9-6-16(22)25-2,13-29-10-7-17(23)26-3)14-30-11-8-18(24)27-4/h5-14H2,1-4H3,(H,20,21)
InChIKeyDLUODMLFNOCMCD-UHFFFAOYSA-N
MW435.47 g/mol
LogP-0.01
Rot. Bonds17

About methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate

methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate (PubChem CID 134401167) has the molecular formula C19H33NO10 and a molecular weight of 435.47 g/mol. Its IUPAC name is methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate
PubChem CID134401167
Molecular FormulaC19H33NO10
Molecular Weight435.47 g/mol
Exact Mass435.21
IUPAC Namemethyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate
SMILESCCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC
InChIInChI=1S/C19H33NO10/c1-5-15(21)20-19(12-28-9-6-16(22)25-2,13-29-10-7-17(23)26-3)14-30-11-8-18(24)27-4/h5-14H2,1-4H3,(H,20,21)
InChIKeyDLUODMLFNOCMCD-UHFFFAOYSA-N
XLogP-0.01
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[2-(3-methoxy-3-oxopropoxy)ethoxy]propanoylamino]propoxy]propanoic acid
CID 175828020
methyl 12-[[1,3-bis[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoate
CID 118232146
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]propoxy]propanoic acid
CID 174154840
methyl 12-[[1,3-bis(3,3-dimethylbutoxy)-2-(3,3-dimethylbutoxymethyl)propan-2-yl]amino]-12-oxododecanoate
CID 118229747
N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide
CID 178008588
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-(3-methoxypropanoylamino)propoxy]propanoic acid
CID 139426226
2-[2-(2-methoxyethoxy)ethoxy]ethyl 3-[2-[3-[2-[(2-aminoacetyl)amino]-3-[3-[[1,3-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]-2-[[3-[[1,3-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]-2-[[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 101037163
3-[2-(2-carboxyethoxymethyl)-2-[(12-methoxy-12-oxododecanoyl)amino]-3-(3-oxopropoxy)propoxy]propanoic acid
CID 142489245
methyl 3-(2-cyclobutylethoxy)propanoate
CID 106199365
2-methylpropyl 3-[2-[3-[3-(3-methoxy-3-oxopropoxy)cyclobutyl]oxypropanoylamino]-3-[3-(2-methylpropoxy)-3-oxopropoxy]-2-[[3-(2-methylpropoxy)-3-oxopropoxy]methyl]propoxy]propanoate
CID 174154839
1,3-dipropoxy-2-(propoxymethyl)propan-2-amine;12-methoxy-12-oxododecanoic acid;methyl 12-[[1,3-dipropoxy-2-(propoxymethyl)propan-2-yl]amino]-12-oxododecanoate
CID 161371514
3-[2-[3-[2-[2-[3-[[1,3-bis(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)propoxy]propanoic acid
CID 172639324

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate?
The IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate (CID 134401167) is methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate.
What is the SMILES notation for methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate?
The canonical SMILES for methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate is CCC(=O)NC(COCCC(=O)OC)(COCCC(=O)OC)COCCC(=O)OC.
What is the InChIKey of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate?
The InChIKey is DLUODMLFNOCMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO10/c1-5-15(21)20-19(12-28-9-6-16(22)25-2,13-29-10-7-17(23)26-3)14-30-11-8-18(24)27-4/h5-14H2,1-4H3,(H,20,21).
What are the key properties of methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate?
methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate has a molecular weight of 435.47 g/mol, XLogP of -0.01, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methoxy-3-oxopropoxy)-2-[(3-methoxy-3-oxopropoxy)methyl]-2-(propanoylamino)propoxy]propanoate is sourced from PubChem (CID 134401167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).