2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid

C18H33NO6 — CID 90258112

IUPAC2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid
SMILESCCCCCCCCCC(C)(O)CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-12-18(2,25)13-15(20)19-14(17(23)24)10-11-16(21)22/h14,25H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyZEBXHCQHUMKELP-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.70
Rot. Bonds15

About 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid

2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid (PubChem CID 90258112) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid
PubChem CID90258112
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid
SMILESCCCCCCCCCC(C)(O)CC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-12-18(2,25)13-15(20)19-14(17(23)24)10-11-16(21)22/h14,25H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyZEBXHCQHUMKELP-UHFFFAOYSA-N
XLogP2.70
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic 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-[(3-hydroxy-3-methylnonanoyl)amino]pentanedioic acid
CID 90258594
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
2-[(3-hydroxy-3-methylbutanoyl)amino]pentanedioic acid
CID 90258530
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
(2S)-2-(3-oxoicosanoylamino)pentanedioic acid
CID 141231737

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid (CID 90258112) is 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid is CCCCCCCCCC(C)(O)CC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid?
The InChIKey is ZEBXHCQHUMKELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-3-4-5-6-7-8-9-12-18(2,25)13-15(20)19-14(17(23)24)10-11-16(21)22/h14,25H,3-13H2,1-2H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid?
2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid has a molecular weight of 359.46 g/mol, XLogP of 2.70, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methyldodecanoyl)amino]pentanedioic acid is sourced from PubChem (CID 90258112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).