3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid

C21H44N2O2 — CID 139697689

IUPAC3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCNCC(C)N(C)CCC(=O)O
InChIInChI=1S/C21H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20(2)23(3)18-16-21(24)25/h20,22H,4-19H2,1-3H3,(H,24,25)
InChIKeyAOCWANMOVCSRAW-UHFFFAOYSA-N
MW356.60 g/mol
LogP5.07
Rot. Bonds19

About 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid

3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid (PubChem CID 139697689) has the molecular formula C21H44N2O2 and a molecular weight of 356.60 g/mol. Its IUPAC name is 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid
PubChem CID139697689
Molecular FormulaC21H44N2O2
Molecular Weight356.60 g/mol
Exact Mass356.34
IUPAC Name3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid
SMILESCCCCCCCCCCCCCCNCC(C)N(C)CCC(=O)O
InChIInChI=1S/C21H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20(2)23(3)18-16-21(24)25/h20,22H,4-19H2,1-3H3,(H,24,25)
InChIKeyAOCWANMOVCSRAW-UHFFFAOYSA-N
XLogP5.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl-[1-(octylamino)propan-2-yl]amino]propanoic acid
CID 139697683
6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
13-(hexylamino)tridecanoic acid
CID 21488721
butanedioic acid;1-[6-(2-hydroxyundecylamino)hexylamino]undecan-2-ol
CID 21332461
azane;3-(dodecylamino)propanoic acid
CID 174643455
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
3-[2-(nonylamino)ethylamino]propanoic acid
CID 102117285

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid (CID 139697689) is 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid is CCCCCCCCCCCCCCNCC(C)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid?
The InChIKey is AOCWANMOVCSRAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44N2O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22-19-20(2)23(3)18-16-21(24)25/h20,22H,4-19H2,1-3H3,(H,24,25).
What are the key properties of 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid?
3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid has a molecular weight of 356.60 g/mol, XLogP of 5.07, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(tetradecylamino)propan-2-yl]amino]propanoic acid is sourced from PubChem (CID 139697689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).