2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid

C10H16N3O4+ — CID 102151988

IUPAC2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid
SMILESC[n+]1ccn(CCN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C10H15N3O4/c1-11-2-3-12(8-11)4-5-13(6-9(14)15)7-10(16)17/h2-3,8H,4-7H2,1H3,(H-,14,15,16,17)/p+1
InChIKeyDRSNSLVCSLCGGM-UHFFFAOYSA-O
MW242.25 g/mol
LogP-1.22
Rot. Bonds7

About 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid

2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid (PubChem CID 102151988) has the molecular formula C10H16N3O4+ and a molecular weight of 242.25 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid
PubChem CID102151988
Molecular FormulaC10H16N3O4+
Molecular Weight242.25 g/mol
Exact Mass242.11
IUPAC Name2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid
SMILESC[n+]1ccn(CCN(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C10H15N3O4/c1-11-2-3-12(8-11)4-5-13(6-9(14)15)7-10(16)17/h2-3,8H,4-7H2,1H3,(H-,14,15,16,17)/p+1
InChIKeyDRSNSLVCSLCGGM-UHFFFAOYSA-O
XLogP-1.22
TPSA86.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 5-1.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344
3-(3-methylimidazol-3-ium-1-yl)propanoic acid bromide
CID 15687231
N,N-diethyl-2-(3-methylimidazol-3-ium-1-yl)ethanamine tetrafluoroborate
CID 155683102
1-methyl-3-[10-(3-methylimidazol-3-ium-1-yl)decyl]imidazol-1-ium diiodide
CID 46185650
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-N-propan-2-ylpropan-2-amine chloride
CID 138634804
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
2-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]-2-oxoethyl]sulfanylacetic acid
CID 132601604
bis(2-(3-methylimidazol-3-ium-1-yl)acetate);palladium(2+);diacetate
CID 56930868
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
2-(diethylamino)-N-[(3-methylimidazol-3-ium-1-yl)methyl]acetamide
CID 19969340

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid (CID 102151988) is 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid is C[n+]1ccn(CCN(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid?
The InChIKey is DRSNSLVCSLCGGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N3O4/c1-11-2-3-12(8-11)4-5-13(6-9(14)15)7-10(16)17/h2-3,8H,4-7H2,1H3,(H-,14,15,16,17)/p+1.
What are the key properties of 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid?
2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid has a molecular weight of 242.25 g/mol, XLogP of -1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(3-methylimidazol-3-ium-1-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 102151988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).