4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid

C15H30N2O4 — CID 168884766

IUPAC4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid
SMILESCN(C)CCCCCN(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C15H30N2O4/c1-16(2)10-4-3-5-11-17(12-6-8-14(18)19)13-7-9-15(20)21/h3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXFVZEJAWUKLYEN-UHFFFAOYSA-N
MW302.41 g/mol
LogP1.75
Rot. Bonds14

About 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid

4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid (PubChem CID 168884766) has the molecular formula C15H30N2O4 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid
PubChem CID168884766
Molecular FormulaC15H30N2O4
Molecular Weight302.41 g/mol
Exact Mass302.22
IUPAC Name4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid
SMILESCN(C)CCCCCN(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C15H30N2O4/c1-16(2)10-4-3-5-11-17(12-6-8-14(18)19)13-7-9-15(20)21/h3-13H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXFVZEJAWUKLYEN-UHFFFAOYSA-N
XLogP1.75
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Trimethylammoniobutanoate
CID 134
Butyric acid, 4-piperidino-
CID 20794
3-Carboxy-N-(2-Fluoroethyl)-N,N-Dimethylpropan-1-Aminium
CID 70673858
Butyric acid, 4-(diethylamino)-
CID 44844
4-(Piperidin-1-yl)butanoic acid hydrochloride
CID 13172081
4-(Dipropylamino)butanoic acid hydrochloride
CID 49860448
4-(Diethylamino)butanoic acid hydrochloride
CID 13795539
3-Carboxypropyl-dodecyl-dimethylazanium
CID 11536738
Ethyl-Dimethyl-(4-Oxidanyl-4-Oxidanylidene-Butyl)azanium
CID 51347809
4-(Dipropylamino)butanoic acid
CID 13735415
3-Carboxypropyl(triethyl)azanium
CID 15278121
Butyric acid, 4-(N-nitrosopentylamino)-
CID 43875

Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid?
The IUPAC name of 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid (CID 168884766) is 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid.
What is the SMILES notation for 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid?
The canonical SMILES for 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid is CN(C)CCCCCN(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid?
The InChIKey is XFVZEJAWUKLYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-16(2)10-4-3-5-11-17(12-6-8-14(18)19)13-7-9-15(20)21/h3-13H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid?
4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid has a molecular weight of 302.41 g/mol, XLogP of 1.75, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl-[5-(dimethylamino)pentyl]amino]butanoic acid is sourced from PubChem (CID 168884766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).