2-[carboxymethyl(octadecanoyl)amino]acetic acid

C22H41NO5 — CID 13060866

IUPAC2-[carboxymethyl(octadecanoyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23(18-21(25)26)19-22(27)28/h2-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyFGNQANUXUCVISM-UHFFFAOYSA-N
MW399.57 g/mol
LogP5.25
Rot. Bonds20

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

2-[carboxymethyl(octadecanoyl)amino]acetic acid (PubChem CID 13060866) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 2-[carboxymethyl(octadecanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(octadecanoyl)amino]acetic acid
PubChem CID13060866
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name2-[carboxymethyl(octadecanoyl)amino]acetic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23(18-21(25)26)19-22(27)28/h2-19H2,1H3,(H,25,26)(H,27,28)
InChIKeyFGNQANUXUCVISM-UHFFFAOYSA-N
XLogP5.25
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.57
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-[hexadecyl(nonanoyl)amino]acetic acid
CID 138918698
2-[octadecanoyl(pentyl)amino]acetic acid
CID 175340865
2-[butyl(octadecanoyl)amino]acetic acid
CID 175340712
2-[propyl(tridecanoyl)amino]acetic acid
CID 139609682
2-[2-methylpropyl(octanoyl)amino]acetic acid
CID 62032998
2-[dodecanoyl(prop-2-enyl)amino]acetic acid
CID 79264275
N,N-bis(hydroxymethyl)tetradecanamide
CID 54140383
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
N,N-di(nonyl)octanamide
CID 533141

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(octadecanoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(octadecanoyl)amino]acetic acid (CID 13060866) is 2-[carboxymethyl(octadecanoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(octadecanoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(octadecanoyl)amino]acetic acid is CCCCCCCCCCCCCCCCCC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(octadecanoyl)amino]acetic acid?
The InChIKey is FGNQANUXUCVISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23(18-21(25)26)19-22(27)28/h2-19H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[carboxymethyl(octadecanoyl)amino]acetic acid?
2-[carboxymethyl(octadecanoyl)amino]acetic acid has a molecular weight of 399.57 g/mol, XLogP of 5.25, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(octadecanoyl)amino]acetic acid is sourced from PubChem (CID 13060866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).