2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid

C12H24N2O4 — CID 82330401

IUPAC2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCCN(C)C)CCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-10(12(17)18)14(9-6-11(15)16)8-5-7-13(2)3/h10H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVTXPAMXYOMJORK-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.58
Rot. Bonds10

About 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid

2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid (PubChem CID 82330401) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
PubChem CID82330401
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCCN(C)C)CCC(=O)O
InChIInChI=1S/C12H24N2O4/c1-4-10(12(17)18)14(9-6-11(15)16)8-5-7-13(2)3/h10H,4-9H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyVTXPAMXYOMJORK-UHFFFAOYSA-N
XLogP0.58
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
2-[3-(dimethylamino)propyl-ethylamino]propanoic acid
CID 102994663
(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[bis(3-methylbutyl)amino]butanoic acid
CID 107870312
3-[(1-amino-1-oxobutan-2-yl)-ethylamino]propanoic acid
CID 62900252
3-[2-(diethylamino)ethyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330394
ethyl 2-[3-(dimethylamino)propyl-ethylamino]butanoate
CID 102994723
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
4-(dimethylamino)butanoic acid;molecular chlorine
CID 174526336

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid?
The IUPAC name of 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid (CID 82330401) is 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid.
What is the SMILES notation for 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid?
The canonical SMILES for 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid is CCC(C(=O)O)N(CCCN(C)C)CCC(=O)O.
What is the InChIKey of 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid?
The InChIKey is VTXPAMXYOMJORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-4-10(12(17)18)14(9-6-11(15)16)8-5-7-13(2)3/h10H,4-9H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid?
2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid has a molecular weight of 260.33 g/mol, XLogP of 0.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid is sourced from PubChem (CID 82330401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).