2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid

C30H51NO6 — CID 19389165

IUPAC2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C30H51NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-28-22-26(21-27(23-28)36-4-2)31(24-29(32)33)25-30(34)35/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyLGQOYMDWPVKBEK-UHFFFAOYSA-N
MW521.74 g/mol
LogP7.70
Rot. Bonds25

About 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid

2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid (PubChem CID 19389165) has the molecular formula C30H51NO6 and a molecular weight of 521.74 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
PubChem CID19389165
Molecular FormulaC30H51NO6
Molecular Weight521.74 g/mol
Exact Mass521.37
IUPAC Name2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C30H51NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-28-22-26(21-27(23-28)36-4-2)31(24-29(32)33)25-30(34)35/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyLGQOYMDWPVKBEK-UHFFFAOYSA-N
XLogP7.70
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.74
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
CID 19018977
2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
CID 19389130
2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
CID 19389022
2-[N-(carboxymethyl)-3,5-bis(tetradecoxycarbonyl)anilino]acetic acid
CID 19389037
2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
CID 67847893
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
1-[3,5-di(pentadecoxy)phenyl]ethanone
CID 70379796
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
3,5-di(pentadecoxy)benzamide
CID 69275649
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid (CID 19389165) is 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid is CCCCCCCCCCCCCCCCCCOc1cc(OCC)cc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid?
The InChIKey is LGQOYMDWPVKBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO6/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37-28-22-26(21-27(23-28)36-4-2)31(24-29(32)33)25-30(34)35/h21-23H,3-20,24-25H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid?
2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid has a molecular weight of 521.74 g/mol, XLogP of 7.70, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid is sourced from PubChem (CID 19389165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).