2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid

C20H39NO7 — CID 174596527

IUPAC2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCN(C)C(C)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H33NO2.C4H6O5/c1-4-5-6-7-8-9-10-11-12-13-14-17(3)15(2)16(18)19;5-2(4(8)9)1-3(6)7/h15H,4-14H2,1-3H3,(H,18,19);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyVDJRERNVZGQJKY-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.22
Rot. Bonds16

About 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid

2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid (PubChem CID 174596527) has the molecular formula C20H39NO7 and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
PubChem CID174596527
Molecular FormulaC20H39NO7
Molecular Weight405.53 g/mol
Exact Mass405.27
IUPAC Name2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCN(C)C(C)C(=O)O.O=C(O)CC(O)C(=O)O
InChIInChI=1S/C16H33NO2.C4H6O5/c1-4-5-6-7-8-9-10-11-12-13-14-17(3)15(2)16(18)19;5-2(4(8)9)1-3(6)7/h15H,4-14H2,1-3H3,(H,18,19);2,5H,1H2,(H,6,7)(H,8,9)
InChIKeyVDJRERNVZGQJKY-UHFFFAOYSA-N
XLogP3.22
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(pentyl)amino]butanoic acid
CID 43537465
N,N-dibutylbutan-1-amine;2-hydroxybutanedioic acid
CID 87903997
4-[dodecyl(methyl)amino]-3-hydroxy-4-oxobutanoic acid
CID 139889658
11-decyltetracosan-11-ol;2-hydroxybutanedioic acid
CID 175272313
2-[di(undecyl)amino]propanoic acid
CID 101313686
(2S)-2-(didecylamino)propanoic acid
CID 54553800
N,N-dipropylpropan-1-amine;2-hydroxybutanedioic acid
CID 87904263
(2R)-3-methyl-2-[methyl(undecyl)amino]butanoic acid
CID 154125332
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
2-[4-cyanobutyl(methyl)amino]propanoic acid
CID 62638342
methyl (2S)-2-[methyl(pentyl)amino]propanoate
CID 21097433

Frequently Asked Questions

What is the IUPAC name of 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid?
The IUPAC name of 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid (CID 174596527) is 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid?
The canonical SMILES for 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid is CCCCCCCCCCCCN(C)C(C)C(=O)O.O=C(O)CC(O)C(=O)O.
What is the InChIKey of 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid?
The InChIKey is VDJRERNVZGQJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2.C4H6O5/c1-4-5-6-7-8-9-10-11-12-13-14-17(3)15(2)16(18)19;5-2(4(8)9)1-3(6)7/h15H,4-14H2,1-3H3,(H,18,19);2,5H,1H2,(H,6,7)(H,8,9).
What are the key properties of 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid?
2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid has a molecular weight of 405.53 g/mol, XLogP of 3.22, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dodecyl(methyl)amino]propanoic acid;2-hydroxybutanedioic acid is sourced from PubChem (CID 174596527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).