3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid

C12H21N3O4 — CID 177366170

IUPAC3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid
SMILESCC1=NCCN1CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H21N3O4/c1-10-13-4-7-15(10)9-8-14(5-2-11(16)17)6-3-12(18)19/h2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyIVNNJCURPXUSLE-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.03
Rot. Bonds9

About 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid

3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid (PubChem CID 177366170) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid
PubChem CID177366170
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid
SMILESCC1=NCCN1CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H21N3O4/c1-10-13-4-7-15(10)9-8-14(5-2-11(16)17)6-3-12(18)19/h2-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyIVNNJCURPXUSLE-UHFFFAOYSA-N
XLogP-0.03
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid (CID 177366170) is 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid is CC1=NCCN1CCN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid?
The InChIKey is IVNNJCURPXUSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c1-10-13-4-7-15(10)9-8-14(5-2-11(16)17)6-3-12(18)19/h2-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid?
3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[2-(2-methyl-4,5-dihydroimidazol-1-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 177366170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).