2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid

C22H41NO4 — CID 141136168

IUPAC2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(2,20(24)25)21(26)27/h10-11,23H,3-9,12-19H2,1-2H3,(H,24,25)(H,26,27)/b11-10-
InChIKeyPLSGYPLWJGBUCR-KHPPLWFESA-N
MW383.57 g/mol
LogP5.54
Rot. Bonds19

About 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid

2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid (PubChem CID 141136168) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid
PubChem CID141136168
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Name2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCNC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(2,20(24)25)21(26)27/h10-11,23H,3-9,12-19H2,1-2H3,(H,24,25)(H,26,27)/b11-10-
InChIKeyPLSGYPLWJGBUCR-KHPPLWFESA-N
XLogP5.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
carbonic acid;(Z)-octadec-9-ene
CID 87599003
2-methyl-2-(nonylamino)propanoic acid
CID 65263943
1-octadec-9-enyl-3-propylurea
CID 85374995
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid?
The IUPAC name of 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid (CID 141136168) is 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid?
The canonical SMILES for 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid is CCCCCCCC/C=C\CCCCCCCCNC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid?
The InChIKey is PLSGYPLWJGBUCR-KHPPLWFESA-N. The full InChI is InChI=1S/C22H41NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(2,20(24)25)21(26)27/h10-11,23H,3-9,12-19H2,1-2H3,(H,24,25)(H,26,27)/b11-10-.
What are the key properties of 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid?
2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid has a molecular weight of 383.57 g/mol, XLogP of 5.54, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(Z)-octadec-9-enyl]amino]propanedioic acid is sourced from PubChem (CID 141136168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).