2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid

C26H39NO8 — CID 19389022

IUPAC2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C26H39NO8/c1-3-5-7-9-11-13-25(32)34-21-15-20(27(18-23(28)29)19-24(30)31)16-22(17-21)35-26(33)14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyJCHBCDMXUKRVNS-UHFFFAOYSA-N
MW493.60 g/mol
LogP5.19
Rot. Bonds19

About 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid

2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid (PubChem CID 19389022) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
PubChem CID19389022
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
SMILESCCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C26H39NO8/c1-3-5-7-9-11-13-25(32)34-21-15-20(27(18-23(28)29)19-24(30)31)16-22(17-21)35-26(33)14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyJCHBCDMXUKRVNS-UHFFFAOYSA-N
XLogP5.19
TPSA130.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
CID 19389165
(3-heptanoyloxy-5-methylphenyl) heptanoate;(3-hexanoyloxy-5-methylphenyl) hexanoate
CID 177246744
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl dopentacontanoate
CID 139682818
[3-pentadecanoyloxy-5-[2,4,6-tri(pentadecanoyloxy)phenyl]phenyl] pentadecanoate
CID 102446570
(4-hydroxy-3,5-diphenylphenyl) octanoate
CID 151179721
mercury;phenyl octadecanoate
CID 158061503
alumane;phenyl octadecanoate
CID 173442753

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid (CID 19389022) is 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid is CCCCCCCC(=O)Oc1cc(OC(=O)CCCCCCC)cc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid?
The InChIKey is JCHBCDMXUKRVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO8/c1-3-5-7-9-11-13-25(32)34-21-15-20(27(18-23(28)29)19-24(30)31)16-22(17-21)35-26(33)14-12-10-8-6-4-2/h15-17H,3-14,18-19H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid?
2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid has a molecular weight of 493.60 g/mol, XLogP of 5.19, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid is sourced from PubChem (CID 19389022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).