4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid

C15H35N5O2 — CID 168831569

IUPAC4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
SMILESCNCCCCNCCNCCNCCNCCCC(=O)O
InChIInChI=1S/C15H35N5O2/c1-16-6-2-3-7-17-9-11-19-13-14-20-12-10-18-8-4-5-15(21)22/h16-20H,2-14H2,1H3,(H,21,22)
InChIKeyMKMCGBVDOYXIQH-UHFFFAOYSA-N
MW317.48 g/mol
LogP-0.79
Rot. Bonds18

About 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid

4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid (PubChem CID 168831569) has the molecular formula C15H35N5O2 and a molecular weight of 317.48 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
PubChem CID168831569
Molecular FormulaC15H35N5O2
Molecular Weight317.48 g/mol
Exact Mass317.28
IUPAC Name4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
SMILESCNCCCCNCCNCCNCCNCCCC(=O)O
InChIInChI=1S/C15H35N5O2/c1-16-6-2-3-7-17-9-11-19-13-14-20-12-10-18-8-4-5-15(21)22/h16-20H,2-14H2,1H3,(H,21,22)
InChIKeyMKMCGBVDOYXIQH-UHFFFAOYSA-N
XLogP-0.79
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.48
LogP ≤ 5-0.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(methylamino)pentanoic acid
CID 91583432
Butanoic acid, 4-(methylamino)-, sodium salt (1:1)
CID 162082656
4-[2-[11-[2-(3-carboxypropylamino)ethylamino]undecylamino]ethylamino]butanoic acid
CID 87391029
dilithium;hydride;4-(methylamino)butanoic acid
CID 173352430
6-(methylamino)hexanoic acid
CID 4989372
ethane;5-(methylamino)pentanoic acid
CID 178043439
4-(3-carboxypropylamino)butanoic acid
CID 4072500
disodium;hydride;4-(methylamino)butanoic acid;sulfane
CID 175037506
11-[2-[2-[2-[2-(5-carboxypentylamino)ethylamino]ethylamino]ethylamino]ethylamino]undecanoic acid
CID 18956800
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
4-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]butanoic acid
CID 175848152
hexanoic acid;N-methyltridecan-1-amine
CID 173175224

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid?
The IUPAC name of 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid (CID 168831569) is 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid.
What is the SMILES notation for 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid?
The canonical SMILES for 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid is CNCCCCNCCNCCNCCNCCCC(=O)O.
What is the InChIKey of 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid?
The InChIKey is MKMCGBVDOYXIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H35N5O2/c1-16-6-2-3-7-17-9-11-19-13-14-20-12-10-18-8-4-5-15(21)22/h16-20H,2-14H2,1H3,(H,21,22).
What are the key properties of 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid?
4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid has a molecular weight of 317.48 g/mol, XLogP of -0.79, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid is sourced from PubChem (CID 168831569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).