2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid

C24H46N2O5 — CID 88510322

IUPAC2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.CNCC(=O)O
InChIInChI=1S/C21H39NO3.C3H7NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;1-4-2-3(5)6/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);4H,2H2,1H3,(H,5,6)/b11-10-;
InChIKeyUSHUYUYMQVXUAJ-GMFCBQQYSA-N
MW442.64 g/mol
LogP4.86
Rot. Bonds19

About 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid

2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid (PubChem CID 88510322) has the molecular formula C24H46N2O5 and a molecular weight of 442.64 g/mol. Its IUPAC name is 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
PubChem CID88510322
Molecular FormulaC24H46N2O5
Molecular Weight442.64 g/mol
Exact Mass442.34
IUPAC Name2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.CNCC(=O)O
InChIInChI=1S/C21H39NO3.C3H7NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;1-4-2-3(5)6/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);4H,2H2,1H3,(H,5,6)/b11-10-;
InChIKeyUSHUYUYMQVXUAJ-GMFCBQQYSA-N
XLogP4.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.64
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic 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

2-[[(Z)-docos-13-enoyl]-methylamino]acetic acid
CID 109374190
2-[methyl(octadec-11-enoyl)amino]acetic acid
CID 175197754
2-[[(E)-hexadec-8-enoyl]-methylamino]acetic acid
CID 20606581
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;zinc
CID 158929177
2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid;octadecan-1-amine
CID 174638306
2-[methyl(nonadecanoyl)amino]acetic acid
CID 13318293
(Z)-N-methyl-N-(2-oxopropyl)octadec-9-enamide
CID 158023886
potassium;sodium;2-[dodecanoyl(methyl)amino]acetic acid;hydride
CID 174463731
chromium(3+);tris(2-[methyl-[(Z)-octadec-9-enoyl]amino]acetate)
CID 173332021
1-[bis(1-hydroxyethyl)amino]ethanol;2-[methyl(tetradecanoyl)amino]acetic acid
CID 170168150
(Z)-N-methyl-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
CID 87122840
bis(octadec-12-enoic acid);zinc
CID 172555668

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The IUPAC name of 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid (CID 88510322) is 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid.
What is the SMILES notation for 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The canonical SMILES for 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O.CNCC(=O)O.
What is the InChIKey of 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
The InChIKey is USHUYUYMQVXUAJ-GMFCBQQYSA-N. The full InChI is InChI=1S/C21H39NO3.C3H7NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)22(2)19-21(24)25;1-4-2-3(5)6/h10-11H,3-9,12-19H2,1-2H3,(H,24,25);4H,2H2,1H3,(H,5,6)/b11-10-;.
What are the key properties of 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid?
2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid has a molecular weight of 442.64 g/mol, XLogP of 4.86, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)acetic acid;2-[methyl-[(Z)-octadec-9-enoyl]amino]acetic acid is sourced from PubChem (CID 88510322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).