benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid

C43H68N2O9 — CID 145339533

IUPACbenzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid
SMILESCCC(=O)NCCOCCOCC(=O)O.O=C(CCCCCCCCCCCCCCCCCOCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C34H51NO4.C9H17NO5/c36-33(35-28-34(37)39-30-32-24-18-15-19-25-32)26-20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-38-29-31-22-16-14-17-23-31;1-2-8(11)10-3-4-14-5-6-15-7-9(12)13/h14-19,22-25H,1-13,20-21,26-30H2,(H,35,36);2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyWDGRHFXIYBPJPT-UHFFFAOYSA-N
MW757.02 g/mol
LogP7.93
Rot. Bonds33

About benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid

benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid (PubChem CID 145339533) has the molecular formula C43H68N2O9 and a molecular weight of 757.02 g/mol. Its IUPAC name is benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Namebenzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid
PubChem CID145339533
Molecular FormulaC43H68N2O9
Molecular Weight757.02 g/mol
Exact Mass756.49
IUPAC Namebenzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid
SMILESCCC(=O)NCCOCCOCC(=O)O.O=C(CCCCCCCCCCCCCCCCCOCc1ccccc1)NCC(=O)OCc1ccccc1
InChIInChI=1S/C34H51NO4.C9H17NO5/c36-33(35-28-34(37)39-30-32-24-18-15-19-25-32)26-20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-38-29-31-22-16-14-17-23-31;1-2-8(11)10-3-4-14-5-6-15-7-9(12)13/h14-19,22-25H,1-13,20-21,26-30H2,(H,35,36);2-7H2,1H3,(H,10,11)(H,12,13)
InChIKeyWDGRHFXIYBPJPT-UHFFFAOYSA-N
XLogP7.93
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds33
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.02
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
2-[[4-oxo-4-[(2-oxo-2-phenylmethoxyethyl)amino]butanoyl]amino]acetic acid
CID 139916418
methyl 8-phenylmethoxyoctanoate
CID 562206
2-[2-(hexadecanoylamino)ethoxy]acetic acid
CID 3017701
2-[2-(carboxymethoxy)ethoxy]acetic acid;2-[2-(2-oxo-2-phenylmethoxyethoxy)ethoxy]acetic acid
CID 158939829
2-[2-[5-[2-[2-[3-bis(phenylmethoxy)phosphorylpropanoylamino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetic acid
CID 163945395
N-[3-(diethylamino)-3-oxopropyl]-4-phenylmethoxybutanamide
CID 49381134
N-(2-phenylmethoxyethyl)-5-(propan-2-ylsulfonylamino)pentanamide
CID 20629503
benzyl 3-[2-[2-[3-[(6-ethoxy-3-oxohexyl)disulfanyl]propanoylamino]ethoxy]ethoxy]propanoate
CID 163562316
benzyl 2-[[2-(decylcarbamoylamino)acetyl]amino]acetate
CID 71063307

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid?
The IUPAC name of benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid (CID 145339533) is benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid.
What is the SMILES notation for benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid?
The canonical SMILES for benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid is CCC(=O)NCCOCCOCC(=O)O.O=C(CCCCCCCCCCCCCCCCCOCc1ccccc1)NCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid?
The InChIKey is WDGRHFXIYBPJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51NO4.C9H17NO5/c36-33(35-28-34(37)39-30-32-24-18-15-19-25-32)26-20-12-10-8-6-4-2-1-3-5-7-9-11-13-21-27-38-29-31-22-16-14-17-23-31;1-2-8(11)10-3-4-14-5-6-15-7-9(12)13/h14-19,22-25H,1-13,20-21,26-30H2,(H,35,36);2-7H2,1H3,(H,10,11)(H,12,13).
What are the key properties of benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid?
benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid has a molecular weight of 757.02 g/mol, XLogP of 7.93, 33 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(18-phenylmethoxyoctadecanoylamino)acetate;2-[2-[2-(propanoylamino)ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 145339533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).