2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid

C28H55NO4 — CID 87723420

IUPAC2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCC)N(CCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C28H55NO4/c1-4-6-8-10-12-13-14-16-18-20-22-26(21-19-17-15-11-9-7-5-2)29(24-23-27(30)31)25(3)28(32)33/h25-26H,4-24H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyZNDKXEHYBJIGLO-UHFFFAOYSA-N
MW469.75 g/mol
LogP8.06
Rot. Bonds25

About 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid

2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid (PubChem CID 87723420) has the molecular formula C28H55NO4 and a molecular weight of 469.75 g/mol. Its IUPAC name is 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid
PubChem CID87723420
Molecular FormulaC28H55NO4
Molecular Weight469.75 g/mol
Exact Mass469.41
IUPAC Name2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid
SMILESCCCCCCCCCCCCC(CCCCCCCCC)N(CCC(=O)O)C(C)C(=O)O
InChIInChI=1S/C28H55NO4/c1-4-6-8-10-12-13-14-16-18-20-22-26(21-19-17-15-11-9-7-5-2)29(24-23-27(30)31)25(3)28(32)33/h25-26H,4-24H2,1-3H3,(H,30,31)(H,32,33)
InChIKeyZNDKXEHYBJIGLO-UHFFFAOYSA-N
XLogP8.06
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 58.06
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

(2S)-2-[2-carboxyethyl(octadec-9-enoyl)amino]propanoic acid
CID 54276023
3-[methyl(octan-2-ylcarbamoyl)amino]propanoic acid
CID 61478809
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
2-[di(undecyl)amino]propanoic acid
CID 101313686
8-methylhexadecanoic acid
CID 5312298
docosanoic acid;2-methylpentadecane
CID 161174634
16-methylheptadecanoic acid;tetradecane
CID 162095206
dodecanedioic acid;2-undecylpropanedioic acid
CID 160978167
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
7-methyloctanoic acid;nonanoic acid
CID 159973040

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid?
The IUPAC name of 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid (CID 87723420) is 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid?
The canonical SMILES for 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid is CCCCCCCCCCCCC(CCCCCCCCC)N(CCC(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid?
The InChIKey is ZNDKXEHYBJIGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO4/c1-4-6-8-10-12-13-14-16-18-20-22-26(21-19-17-15-11-9-7-5-2)29(24-23-27(30)31)25(3)28(32)33/h25-26H,4-24H2,1-3H3,(H,30,31)(H,32,33).
What are the key properties of 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid?
2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid has a molecular weight of 469.75 g/mol, XLogP of 8.06, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl(docosan-10-yl)amino]propanoic acid is sourced from PubChem (CID 87723420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).