2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid

C13H22N4O4 — CID 141069157

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN1CCCC1(C)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H13NO2.C6H9N3O2/c1-7(6(9)10)4-3-5-8(7)2;7-5(6(10)11)1-4-2-8-3-9-4/h3-5H2,1-2H3,(H,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyYZWKRUMUTWEFAN-UHFFFAOYSA-N
MW298.34 g/mol
LogP-0.08
Rot. Bonds4

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid

2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid (PubChem CID 141069157) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid
PubChem CID141069157
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid
SMILESCN1CCCC1(C)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C7H13NO2.C6H9N3O2/c1-7(6(9)10)4-3-5-8(7)2;7-5(6(10)11)1-4-2-8-3-9-4/h3-5H2,1-2H3,(H,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11)
InChIKeyYZWKRUMUTWEFAN-UHFFFAOYSA-N
XLogP-0.08
TPSA132.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
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CID 174719517
2-amino-3-(1H-imidazol-5-yl)propanoic acid;titanium
CID 88748580
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CID 158124499
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;zinc;dihydrate
CID 67532812
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydron;chloride;hydrate
CID 74764184
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride
CID 174386105

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid (CID 141069157) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid is CN1CCCC1(C)C(=O)O.NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid?
The InChIKey is YZWKRUMUTWEFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C6H9N3O2/c1-7(6(9)10)4-3-5-8(7)2;7-5(6(10)11)1-4-2-8-3-9-4/h3-5H2,1-2H3,(H,9,10);2-3,5H,1,7H2,(H,8,9)(H,10,11).
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of -0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;1,2-dimethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141069157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).