(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid

C14H22N6O4 — CID 67703673

IUPAC(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1C[C@H](N)C(=O)O.Cn1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/2C7H11N3O2/c2*1-10-4-9-3-5(10)2-6(8)7(11)12/h2*3-4,6H,2,8H2,1H3,(H,11,12)/t2*6-/m00/s1
InChIKeyCFVKQEWFDZRKFT-HKGPVOKGSA-N
MW338.37 g/mol
LogP-1.25
Rot. Bonds6

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

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid (PubChem CID 67703673) has the molecular formula C14H22N6O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
PubChem CID67703673
Molecular FormulaC14H22N6O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
SMILESCn1cncc1C[C@H](N)C(=O)O.Cn1cncc1C[C@H](N)C(=O)O
InChIInChI=1S/2C7H11N3O2/c2*1-10-4-9-3-5(10)2-6(8)7(11)12/h2*3-4,6H,2,8H2,1H3,(H,11,12)/t2*6-/m00/s1
InChIKeyCFVKQEWFDZRKFT-HKGPVOKGSA-N
XLogP-1.25
TPSA162.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 5-1.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-3-(3-methylimidazol-4-yl)propanoic acid;2-methyl-3-(3-methylimidazol-4-yl)propanoic acid
CID 158192593
(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-methylimidazol-4-yl)propanoic acid;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 68803057
(2S)-2-amino-3-(3-methylsulfonylimidazol-4-yl)propanoic acid
CID 90428299
(2S)-2-amino-3-[3-[(2S)-2-aminopropanoyl]imidazol-4-yl]propanoic acid
CID 69387154
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
2-[(2-amino-3-phenylpropanoyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
CID 70506411
1-(3-methylimidazol-4-yl)butan-2-amine
CID 55254956
(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
CID 174438155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid (CID 67703673) is (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid is Cn1cncc1C[C@H](N)C(=O)O.Cn1cncc1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid?
The InChIKey is CFVKQEWFDZRKFT-HKGPVOKGSA-N. The full InChI is InChI=1S/2C7H11N3O2/c2*1-10-4-9-3-5(10)2-6(8)7(11)12/h2*3-4,6H,2,8H2,1H3,(H,11,12)/t2*6-/m00/s1.
What are the key properties of (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid?
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid has a molecular weight of 338.37 g/mol, XLogP of -1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 67703673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).