2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid

C23H43NO4 — CID 139709667

IUPAC2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C23H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(20-22(25)26)21(2)23(27)28/h10-11,21H,3-9,12-20H2,1-2H3,(H,25,26)(H,27,28)/b11-10-
InChIKeyCQHNGNOQSHEIRG-KHPPLWFESA-N
MW397.60 g/mol
LogP5.88
Rot. Bonds20

About 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid

2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid (PubChem CID 139709667) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid
PubChem CID139709667
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Name2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C23H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(20-22(25)26)21(2)23(27)28/h10-11,21H,3-9,12-20H2,1-2H3,(H,25,26)(H,27,28)/b11-10-
InChIKeyCQHNGNOQSHEIRG-KHPPLWFESA-N
XLogP5.88
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid?
The IUPAC name of 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid (CID 139709667) is 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid.
What is the SMILES notation for 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid?
The canonical SMILES for 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid is CCCCCCCC/C=C\CCCCCCCCN(CC(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid?
The InChIKey is CQHNGNOQSHEIRG-KHPPLWFESA-N. The full InChI is InChI=1S/C23H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(20-22(25)26)21(2)23(27)28/h10-11,21H,3-9,12-20H2,1-2H3,(H,25,26)(H,27,28)/b11-10-.
What are the key properties of 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid?
2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid has a molecular weight of 397.60 g/mol, XLogP of 5.88, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]propanoic acid is sourced from PubChem (CID 139709667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).