2-[octacosyl-(pentylamino)amino]acetic acid

C35H72N2O2 — CID 174923195

IUPAC2-[octacosyl-(pentylamino)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CC(=O)O)NCCCCC
InChIInChI=1S/C35H72N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-37(34-35(38)39)36-32-30-6-4-2/h36H,3-34H2,1-2H3,(H,38,39)
InChIKeyVHBGDIGQYKYTDT-UHFFFAOYSA-N
MW552.97 g/mol
LogP11.23
Rot. Bonds34

About 2-[octacosyl-(pentylamino)amino]acetic acid

2-[octacosyl-(pentylamino)amino]acetic acid (PubChem CID 174923195) has the molecular formula C35H72N2O2 and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-[octacosyl-(pentylamino)amino]acetic acid.

Molecular Properties

Compound Name2-[octacosyl-(pentylamino)amino]acetic acid
PubChem CID174923195
Molecular FormulaC35H72N2O2
Molecular Weight552.97 g/mol
Exact Mass552.56
IUPAC Name2-[octacosyl-(pentylamino)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CC(=O)O)NCCCCC
InChIInChI=1S/C35H72N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-37(34-35(38)39)36-32-30-6-4-2/h36H,3-34H2,1-2H3,(H,38,39)
InChIKeyVHBGDIGQYKYTDT-UHFFFAOYSA-N
XLogP11.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-[(dodecylamino)-ethylamino]acetic acid;hydride
CID 173013848
2-[di(pentadecyl)amino]acetic acid
CID 101313622
2-[carboxymethyl(hexyl)amino]acetic acid
CID 23422372
tris(2-[bis(carboxymethyl)amino]acetic acid);N-tetradecyltetradecan-1-amine
CID 158230868
2-[hexyl(methyl)amino]acetic acid
CID 10197909
2-[octyl(sulfo)amino]acetic acid
CID 88730489
2-[propyl(undecyl)amino]acetic acid
CID 146831092
calcium;2-[dodecyl(methyl)amino]acetic acid;hydride
CID 173195427
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
2-[2-[[2-(hexadecylamino)-2-oxoethyl]-methylamino]ethyl-methylamino]acetic acid
CID 171721073
2-[methyl(pentadecylcarbamoyl)amino]acetic acid
CID 20527934
3-(dioctadecylamino)propanoic acid
CID 101313756

Frequently Asked Questions

What is the IUPAC name of 2-[octacosyl-(pentylamino)amino]acetic acid?
The IUPAC name of 2-[octacosyl-(pentylamino)amino]acetic acid (CID 174923195) is 2-[octacosyl-(pentylamino)amino]acetic acid.
What is the SMILES notation for 2-[octacosyl-(pentylamino)amino]acetic acid?
The canonical SMILES for 2-[octacosyl-(pentylamino)amino]acetic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCN(CC(=O)O)NCCCCC.
What is the InChIKey of 2-[octacosyl-(pentylamino)amino]acetic acid?
The InChIKey is VHBGDIGQYKYTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H72N2O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-37(34-35(38)39)36-32-30-6-4-2/h36H,3-34H2,1-2H3,(H,38,39).
What are the key properties of 2-[octacosyl-(pentylamino)amino]acetic acid?
2-[octacosyl-(pentylamino)amino]acetic acid has a molecular weight of 552.97 g/mol, XLogP of 11.23, 34 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octacosyl-(pentylamino)amino]acetic acid is sourced from PubChem (CID 174923195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).