2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine

C11H21N4O4+ — CID 175140991

IUPAC2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
SMILESCCC(N)n1cc[n+](C)c1.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H14N3.C4H7NO4/c1-3-7(8)10-5-4-9(2)6-10;5-2(4(8)9)1-3(6)7/h4-7H,3,8H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/q+1;
InChIKeyYJVVNESYOHLCQS-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.95
Rot. Bonds5

About 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine

2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine (PubChem CID 175140991) has the molecular formula C11H21N4O4+ and a molecular weight of 273.31 g/mol. Its IUPAC name is 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine.

Molecular Properties

Compound Name2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
PubChem CID175140991
Molecular FormulaC11H21N4O4+
Molecular Weight273.31 g/mol
Exact Mass273.16
IUPAC Name2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
SMILESCCC(N)n1cc[n+](C)c1.NC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H14N3.C4H7NO4/c1-3-7(8)10-5-4-9(2)6-10;5-2(4(8)9)1-3(6)7/h4-7H,3,8H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/q+1;
InChIKeyYJVVNESYOHLCQS-UHFFFAOYSA-N
XLogP-0.95
TPSA135.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminobutanedioic acid;bis(1-ethyl-3-methylimidazol-3-ium)
CID 175029710
boric acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine
CID 175597926
3-(3-methylimidazol-3-ium-1-yl)pentanoic acid
CID 176654185
2-aminopentanedioate;bis(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine)
CID 175133607
tris(1-(3-methylimidazol-3-ium-1-yl)propan-1-amine);borate
CID 175597927
2-aminopentanedioic acid;1-ethyl-3-methylimidazol-3-ium
CID 175019180
2-aminobutanedioic acid;selane
CID 174828111
magnesium;(2S)-2-aminobutanedioic acid;hydride;zinc
CID 174993846
(2S)-2-aminobutanedioic acid;molybdenum
CID 174753178
2-(15N)azanyl(113C)butanedioic acid;hydrochloride
CID 171689483
2-aminobutanedioic acid;molybdenum
CID 76550864
azanium (2S)-2-aminobutanedioic acid
CID 10130050

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
The IUPAC name of 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine (CID 175140991) is 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine.
What is the SMILES notation for 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
The canonical SMILES for 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine is CCC(N)n1cc[n+](C)c1.NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
The InChIKey is YJVVNESYOHLCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N3.C4H7NO4/c1-3-7(8)10-5-4-9(2)6-10;5-2(4(8)9)1-3(6)7/h4-7H,3,8H2,1-2H3;2H,1,5H2,(H,6,7)(H,8,9)/q+1;.
What are the key properties of 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine?
2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine has a molecular weight of 273.31 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutanedioic acid;1-(3-methylimidazol-3-ium-1-yl)propan-1-amine is sourced from PubChem (CID 175140991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).