2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid

C15H23N5O4 — CID 158192593

IUPAC2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCC(Cc1cncn1C)C(=O)O.Cn1cncc1CC(N)C(=O)O
InChIInChI=1S/C8H12N2O2.C7H11N3O2/c1-6(8(11)12)3-7-4-9-5-10(7)2;1-10-4-9-3-5(10)2-6(8)7(11)12/h4-6H,3H2,1-2H3,(H,11,12);3-4,6H,2,8H2,1H3,(H,11,12)
InChIKeyFZYHVVRKCIZVKH-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.06
Rot. Bonds6

About 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid

2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 158192593) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID158192593
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCC(Cc1cncn1C)C(=O)O.Cn1cncc1CC(N)C(=O)O
InChIInChI=1S/C8H12N2O2.C7H11N3O2/c1-6(8(11)12)3-7-4-9-5-10(7)2;1-10-4-9-3-5(10)2-6(8)7(11)12/h4-6H,3H2,1-2H3,(H,11,12);3-4,6H,2,8H2,1H3,(H,11,12)
InChIKeyFZYHVVRKCIZVKH-UHFFFAOYSA-N
XLogP0.06
TPSA136.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(3S)-3-amino-4-(3-methylimidazol-4-yl)butan-2-one
CID 59371796
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoyl chloride
CID 57324363
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 68803057
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428298
(2S)-2-amino-4-[3-(3-methylimidazol-4-yl)propanoylamino]butanoic acid
CID 70945512
(2S)-2-[[(E)-2-methylbut-2-enoyl]amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 25206684
(2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018763

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid (CID 158192593) is 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid is CC(Cc1cncn1C)C(=O)O.Cn1cncc1CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is FZYHVVRKCIZVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.C7H11N3O2/c1-6(8(11)12)3-7-4-9-5-10(7)2;1-10-4-9-3-5(10)2-6(8)7(11)12/h4-6H,3H2,1-2H3,(H,11,12);3-4,6H,2,8H2,1H3,(H,11,12).
What are the key properties of 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid?
2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 337.38 g/mol, XLogP of 0.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 158192593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).