2-(dodecylamino)butanedioic acid;hydrochloride

C16H32ClNO4 — CID 174594620

IUPAC2-(dodecylamino)butanedioic acid;hydrochloride
SMILESCCCCCCCCCCCCNC(CC(=O)O)C(=O)O.Cl
InChIInChI=1S/C16H31NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19;/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21);1H
InChIKeyKOKXOFOANOBCPR-UHFFFAOYSA-N
MW337.89 g/mol
LogP3.85
Rot. Bonds15

About 2-(dodecylamino)butanedioic acid;hydrochloride

2-(dodecylamino)butanedioic acid;hydrochloride (PubChem CID 174594620) has the molecular formula C16H32ClNO4 and a molecular weight of 337.89 g/mol. Its IUPAC name is 2-(dodecylamino)butanedioic acid;hydrochloride.

Molecular Properties

Compound Name2-(dodecylamino)butanedioic acid;hydrochloride
PubChem CID174594620
Molecular FormulaC16H32ClNO4
Molecular Weight337.89 g/mol
Exact Mass337.20
IUPAC Name2-(dodecylamino)butanedioic acid;hydrochloride
SMILESCCCCCCCCCCCCNC(CC(=O)O)C(=O)O.Cl
InChIInChI=1S/C16H31NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19;/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21);1H
InChIKeyKOKXOFOANOBCPR-UHFFFAOYSA-N
XLogP3.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(dodecylamino)butanedioic acid;hydrochloride 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-(decylamino)butanedioic acid
CID 11162902
(2S)-2-[6-(methylamino)hexylamino]butanedioic acid
CID 131850258
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
2-(hexylamino)-4-methoxy-4-oxobutanoic acid
CID 71332238
(2S)-4-amino-4-oxo-2-(pentylamino)butanoic acid
CID 87646492
2-(dodecylamino)hexanoic acid
CID 139637216
2-(pentylamino)octanoic acid
CID 129188286
(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
(3S)-4-dodecoxy-3-(dodecylamino)-4-oxobutanoic acid
CID 138521163
(2S)-2-(5-aminopentylamino)butanedioic acid
CID 122552658
(2S)-2-(docosylamino)-4-methylpentanoic acid
CID 102091088

Frequently Asked Questions

What is the IUPAC name of 2-(dodecylamino)butanedioic acid;hydrochloride?
The IUPAC name of 2-(dodecylamino)butanedioic acid;hydrochloride (CID 174594620) is 2-(dodecylamino)butanedioic acid;hydrochloride.
What is the SMILES notation for 2-(dodecylamino)butanedioic acid;hydrochloride?
The canonical SMILES for 2-(dodecylamino)butanedioic acid;hydrochloride is CCCCCCCCCCCCNC(CC(=O)O)C(=O)O.Cl.
What is the InChIKey of 2-(dodecylamino)butanedioic acid;hydrochloride?
The InChIKey is KOKXOFOANOBCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-17-14(16(20)21)13-15(18)19;/h14,17H,2-13H2,1H3,(H,18,19)(H,20,21);1H.
What are the key properties of 2-(dodecylamino)butanedioic acid;hydrochloride?
2-(dodecylamino)butanedioic acid;hydrochloride has a molecular weight of 337.89 g/mol, XLogP of 3.85, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecylamino)butanedioic acid;hydrochloride is sourced from PubChem (CID 174594620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).