2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid

C16H30N2O6 — CID 135345750

IUPAC2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid
SMILESCCCCCCCC(=O)NCCN(CC(=O)O)C(C)OCC(=O)O
InChIInChI=1S/C16H30N2O6/c1-3-4-5-6-7-8-14(19)17-9-10-18(11-15(20)21)13(2)24-12-16(22)23/h13H,3-12H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
InChIKeyLHXBXYCPXZYLLJ-UHFFFAOYSA-N
MW346.42 g/mol
LogP1.30
Rot. Bonds15

About 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid

2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid (PubChem CID 135345750) has the molecular formula C16H30N2O6 and a molecular weight of 346.42 g/mol. Its IUPAC name is 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid
PubChem CID135345750
Molecular FormulaC16H30N2O6
Molecular Weight346.42 g/mol
Exact Mass346.21
IUPAC Name2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid
SMILESCCCCCCCC(=O)NCCN(CC(=O)O)C(C)OCC(=O)O
InChIInChI=1S/C16H30N2O6/c1-3-4-5-6-7-8-14(19)17-9-10-18(11-15(20)21)13(2)24-12-16(22)23/h13H,3-12H2,1-2H3,(H,17,19)(H,20,21)(H,22,23)
InChIKeyLHXBXYCPXZYLLJ-UHFFFAOYSA-N
XLogP1.30
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1,2-dihydroxyethyl-[2-(pentadecanoylamino)ethyl]amino]acetic acid
CID 101284103
2-[2-(carboxymethoxy)ethyl-[2-(tetradecanoylamino)ethyl]amino]acetic acid
CID 76965788
2-[2-(carboxymethoxy)ethyl-[2-(hexanoylamino)ethyl]amino]acetic acid
CID 135346649
2-[2-(hexadecanoylamino)ethoxy]acetic acid
CID 3017701
sodium;2-[2-(dodecanoylamino)ethyl-ethoxyamino]acetic acid;hydride
CID 174760447
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
CID 101286107
2-[methyl-[3-(octadecanoylamino)propyl]amino]acetic acid
CID 154414053
sodium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
CID 22359060
azanium 2-[2-(dodecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid
CID 23173744
sodium;2-[2-(hexadecanoylamino)ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173090653
2-[1,2-dihydroxyethyl-[2-[[(E)-undec-7-enoyl]amino]ethyl]amino]acetic acid
CID 101284138
2-[1,2-dihydroxyethyl-[2-[[(E)-dodec-8-enoyl]amino]ethyl]amino]acetic acid
CID 101284148

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid (CID 135345750) is 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid is CCCCCCCC(=O)NCCN(CC(=O)O)C(C)OCC(=O)O.
What is the InChIKey of 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid?
The InChIKey is LHXBXYCPXZYLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O6/c1-3-4-5-6-7-8-14(19)17-9-10-18(11-15(20)21)13(2)24-12-16(22)23/h13H,3-12H2,1-2H3,(H,17,19)(H,20,21)(H,22,23).
What are the key properties of 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid?
2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid has a molecular weight of 346.42 g/mol, XLogP of 1.30, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethoxy)ethyl-[2-(octanoylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 135345750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).