2-[carboxymethyl(octanoyl)amino]acetic acid

C12H21NO5 — CID 63651246

IUPAC2-[carboxymethyl(octanoyl)amino]acetic acid
SMILESCCCCCCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-4-5-6-7-10(14)13(8-11(15)16)9-12(17)18/h2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLBUUXCCFVUTJRI-UHFFFAOYSA-N
MW259.30 g/mol
LogP1.34
Rot. Bonds10

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

2-[carboxymethyl(octanoyl)amino]acetic acid (PubChem CID 63651246) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[carboxymethyl(octanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(octanoyl)amino]acetic acid
PubChem CID63651246
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[carboxymethyl(octanoyl)amino]acetic acid
SMILESCCCCCCCC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H21NO5/c1-2-3-4-5-6-7-10(14)13(8-11(15)16)9-12(17)18/h2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyLBUUXCCFVUTJRI-UHFFFAOYSA-N
XLogP1.34
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 51.34
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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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(octanoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(octanoyl)amino]acetic acid (CID 63651246) is 2-[carboxymethyl(octanoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(octanoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(octanoyl)amino]acetic acid is CCCCCCCC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl(octanoyl)amino]acetic acid?
The InChIKey is LBUUXCCFVUTJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-4-5-6-7-10(14)13(8-11(15)16)9-12(17)18/h2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(octanoyl)amino]acetic acid?
2-[carboxymethyl(octanoyl)amino]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(octanoyl)amino]acetic acid is sourced from PubChem (CID 63651246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).