3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate

C29H33NO12 — CID 58651899

IUPAC3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate
SMILESCOCOC(=O)C(Cc1ccc(OC(=O)CC(=O)OCOC(=O)CC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C29H33NO12/c1-19(31)14-26(33)39-18-40-27(34)16-28(35)42-23-11-6-21(7-12-23)15-24(29(36)41-17-37-2)30-25(32)13-8-20-4-9-22(38-3)10-5-20/h4-7,9-12,24H,8,13-18H2,1-3H3,(H,30,32)
InChIKeyMMGUECBOHQAERG-UHFFFAOYSA-N
MW587.58 g/mol
LogP1.82
Rot. Bonds17

About 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate

3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate (PubChem CID 58651899) has the molecular formula C29H33NO12 and a molecular weight of 587.58 g/mol. Its IUPAC name is 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate.

Molecular Properties

Compound Name3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate
PubChem CID58651899
Molecular FormulaC29H33NO12
Molecular Weight587.58 g/mol
Exact Mass587.20
IUPAC Name3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate
SMILESCOCOC(=O)C(Cc1ccc(OC(=O)CC(=O)OCOC(=O)CC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C29H33NO12/c1-19(31)14-26(33)39-18-40-27(34)16-28(35)42-23-11-6-21(7-12-23)15-24(29(36)41-17-37-2)30-25(32)13-8-20-4-9-22(38-3)10-5-20/h4-7,9-12,24H,8,13-18H2,1-3H3,(H,30,32)
InChIKeyMMGUECBOHQAERG-UHFFFAOYSA-N
XLogP1.82
TPSA169.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
CID 159061553
acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium
CID 58651878
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium
CID 58651894
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 62093484
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518
methyl 3-[4-(2-hydroxyacetyl)oxyphenyl]-2-[(2-methoxyacetyl)amino]propanoate
CID 16719254
N-(1-bromo-3-methoxypropan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 114155384
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]pentanoic acid
CID 107563743

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate?
The IUPAC name of 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate (CID 58651899) is 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate.
What is the SMILES notation for 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate?
The canonical SMILES for 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate is COCOC(=O)C(Cc1ccc(OC(=O)CC(=O)OCOC(=O)CC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1.
What is the InChIKey of 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate?
The InChIKey is MMGUECBOHQAERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO12/c1-19(31)14-26(33)39-18-40-27(34)16-28(35)42-23-11-6-21(7-12-23)15-24(29(36)41-17-37-2)30-25(32)13-8-20-4-9-22(38-3)10-5-20/h4-7,9-12,24H,8,13-18H2,1-3H3,(H,30,32).
What are the key properties of 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate?
3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate has a molecular weight of 587.58 g/mol, XLogP of 1.82, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate is sourced from PubChem (CID 58651899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).