3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid

C28H54N2O4 — CID 171721083

IUPAC3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCC(=O)O)CCN(CC)CCC(=O)O
InChIInChI=1S/C28H54N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(24-21-28(33)34)26-25-29(4-2)23-20-27(31)32/h11-12H,3-10,13-26H2,1-2H3,(H,31,32)(H,33,34)/b12-11-
InChIKeyMWSFLUFUKFFZKL-QXMHVHEDSA-N
MW482.75 g/mol
LogP6.60
Rot. Bonds26

About 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid

3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid (PubChem CID 171721083) has the molecular formula C28H54N2O4 and a molecular weight of 482.75 g/mol. Its IUPAC name is 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid
PubChem CID171721083
Molecular FormulaC28H54N2O4
Molecular Weight482.75 g/mol
Exact Mass482.41
IUPAC Name3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCC(=O)O)CCN(CC)CCC(=O)O
InChIInChI=1S/C28H54N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(24-21-28(33)34)26-25-29(4-2)23-20-27(31)32/h11-12H,3-10,13-26H2,1-2H3,(H,31,32)(H,33,34)/b12-11-
InChIKeyMWSFLUFUKFFZKL-QXMHVHEDSA-N
XLogP6.60
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.75
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[dodecyl(ethyl)amino]propanoic acid
CID 62065544
3-[ethyl(hexadecyl)amino]propanoic acid
CID 58963935
3-[di(pentadecyl)amino]propanoic acid
CID 101313726
3-(dioctadecylamino)propanoic acid
CID 101313756
(Z)-18-(diethylamino)octadec-9-enoic acid
CID 87447290
N,N-dipropylpropan-1-amine;(Z)-octadec-9-enoic acid
CID 173188993
3-[2-(dimethylamino)ethyl-heptylamino]propanoic acid
CID 82328793
3-[pentyl(propyl)amino]propanoic acid
CID 82328254
4-[2-[3-carboxypropyl(dodecyl)amino]ethyl-dodecylamino]butanoic acid
CID 156699856
N,N-diethylethanamine;(9Z,12Z)-octadeca-9,12-dienoic acid
CID 173189285
(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid?
The IUPAC name of 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid (CID 171721083) is 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid is CCCCCCCC/C=C\CCCCCCCCN(CCC(=O)O)CCN(CC)CCC(=O)O.
What is the InChIKey of 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid?
The InChIKey is MWSFLUFUKFFZKL-QXMHVHEDSA-N. The full InChI is InChI=1S/C28H54N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-30(24-21-28(33)34)26-25-29(4-2)23-20-27(31)32/h11-12H,3-10,13-26H2,1-2H3,(H,31,32)(H,33,34)/b12-11-.
What are the key properties of 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid?
3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid has a molecular weight of 482.75 g/mol, XLogP of 6.60, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-carboxyethyl-[(Z)-octadec-9-enyl]amino]ethyl-ethylamino]propanoic acid is sourced from PubChem (CID 171721083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).