methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride

C8H15Cl2N3O2 — CID 53230049

IUPACmethyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cn(C)cn1.Cl.Cl
InChIInChI=1S/C8H13N3O2.2ClH/c1-11-4-6(10-5-11)3-7(9)8(12)13-2;;/h4-5,7H,3,9H2,1-2H3;2*1H/t7-;;/m0../s1
InChIKeyUTSKMJBFWZOTOD-KLXURFKVSA-N
MW256.13 g/mol
LogP0.31
Rot. Bonds3

About methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride

methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride (PubChem CID 53230049) has the molecular formula C8H15Cl2N3O2 and a molecular weight of 256.13 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride
PubChem CID53230049
Molecular FormulaC8H15Cl2N3O2
Molecular Weight256.13 g/mol
Exact Mass255.05
IUPAC Namemethyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride
SMILESCOC(=O)[C@@H](N)Cc1cn(C)cn1.Cl.Cl
InChIInChI=1S/C8H13N3O2.2ClH/c1-11-4-6(10-5-11)3-7(9)8(12)13-2;;/h4-5,7H,3,9H2,1-2H3;2*1H/t7-;;/m0../s1
InChIKeyUTSKMJBFWZOTOD-KLXURFKVSA-N
XLogP0.31
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride (CID 53230049) is methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride is COC(=O)[C@@H](N)Cc1cn(C)cn1.Cl.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride?
The InChIKey is UTSKMJBFWZOTOD-KLXURFKVSA-N. The full InChI is InChI=1S/C8H13N3O2.2ClH/c1-11-4-6(10-5-11)3-7(9)8(12)13-2;;/h4-5,7H,3,9H2,1-2H3;2*1H/t7-;;/m0../s1.
What are the key properties of methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride?
methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride has a molecular weight of 256.13 g/mol, XLogP of 0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride is sourced from PubChem (CID 53230049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).