2-[octadecanoyl(pentyl)amino]acetic acid

C25H49NO3 — CID 175340865

IUPAC2-[octadecanoyl(pentyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCC)CC(=O)O
InChIInChI=1S/C25H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)26(23-25(28)29)22-20-6-4-2/h3-23H2,1-2H3,(H,28,29)
InChIKeyAAAXSEIDSJKDPC-UHFFFAOYSA-N
MW411.67 g/mol
LogP7.35
Rot. Bonds22

About 2-[octadecanoyl(pentyl)amino]acetic acid

2-[octadecanoyl(pentyl)amino]acetic acid (PubChem CID 175340865) has the molecular formula C25H49NO3 and a molecular weight of 411.67 g/mol. Its IUPAC name is 2-[octadecanoyl(pentyl)amino]acetic acid.

Molecular Properties

Compound Name2-[octadecanoyl(pentyl)amino]acetic acid
PubChem CID175340865
Molecular FormulaC25H49NO3
Molecular Weight411.67 g/mol
Exact Mass411.37
IUPAC Name2-[octadecanoyl(pentyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCCCC)CC(=O)O
InChIInChI=1S/C25H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)26(23-25(28)29)22-20-6-4-2/h3-23H2,1-2H3,(H,28,29)
InChIKeyAAAXSEIDSJKDPC-UHFFFAOYSA-N
XLogP7.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[hexadecyl(nonanoyl)amino]acetic acid
CID 138918698
2-[butyl(octadecanoyl)amino]acetic acid
CID 175340712
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[carboxymethyl(octadecanoyl)amino]acetic acid
CID 13060866
azane;2-[carboxymethyl(dodecanoyl)amino]acetic acid
CID 173442043
2-[ethyl(pentadecanoyl)amino]acetic acid
CID 139609701
2-[ethyl(hexadecanoyl)amino]acetic acid
CID 86170642
N,N-di(nonyl)octanamide
CID 533141
N,N-dioctyltetradecanamide
CID 169083302
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)pentanamide
CID 532896

Frequently Asked Questions

What is the IUPAC name of 2-[octadecanoyl(pentyl)amino]acetic acid?
The IUPAC name of 2-[octadecanoyl(pentyl)amino]acetic acid (CID 175340865) is 2-[octadecanoyl(pentyl)amino]acetic acid.
What is the SMILES notation for 2-[octadecanoyl(pentyl)amino]acetic acid?
The canonical SMILES for 2-[octadecanoyl(pentyl)amino]acetic acid is CCCCCCCCCCCCCCCCCC(=O)N(CCCCC)CC(=O)O.
What is the InChIKey of 2-[octadecanoyl(pentyl)amino]acetic acid?
The InChIKey is AAAXSEIDSJKDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO3/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)26(23-25(28)29)22-20-6-4-2/h3-23H2,1-2H3,(H,28,29).
What are the key properties of 2-[octadecanoyl(pentyl)amino]acetic acid?
2-[octadecanoyl(pentyl)amino]acetic acid has a molecular weight of 411.67 g/mol, XLogP of 7.35, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[octadecanoyl(pentyl)amino]acetic acid is sourced from PubChem (CID 175340865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).