2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid

C18H35NO5 — CID 20563116

IUPAC2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid
SMILESCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H35NO5/c1-3-4-9-12-18(2,24)13-14-19-15(17(22)23)10-7-5-6-8-11-16(20)21/h15,19,24H,3-14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyOBAYURABOYWJSL-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.18
Rot. Bonds16

About 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid

2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid (PubChem CID 20563116) has the molecular formula C18H35NO5 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid
PubChem CID20563116
Molecular FormulaC18H35NO5
Molecular Weight345.48 g/mol
Exact Mass345.25
IUPAC Name2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid
SMILESCCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C18H35NO5/c1-3-4-9-12-18(2,24)13-14-19-15(17(22)23)10-7-5-6-8-11-16(20)21/h15,19,24H,3-14H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyOBAYURABOYWJSL-UHFFFAOYSA-N
XLogP3.18
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.18
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-methyloctyl)amino]nonanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid?
The IUPAC name of 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid (CID 20563116) is 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid is CCCCCC(C)(O)CCNC(CCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid?
The InChIKey is OBAYURABOYWJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO5/c1-3-4-9-12-18(2,24)13-14-19-15(17(22)23)10-7-5-6-8-11-16(20)21/h15,19,24H,3-14H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid?
2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid has a molecular weight of 345.48 g/mol, XLogP of 3.18, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methyloctyl)amino]nonanedioic acid is sourced from PubChem (CID 20563116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).