2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride

C11H21ClN4O4 — CID 174386105

IUPAC2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(N)C(=O)O.Cl.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H11NO2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;1-3(2)4(6)5(7)8;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3-4H,6H2,1-2H3,(H,7,8);1H
InChIKeyYONBQALJEASCFD-UHFFFAOYSA-N
MW308.77 g/mol
LogP-0.16
Rot. Bonds5

About 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride

2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride (PubChem CID 174386105) has the molecular formula C11H21ClN4O4 and a molecular weight of 308.77 g/mol. Its IUPAC name is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride
PubChem CID174386105
Molecular FormulaC11H21ClN4O4
Molecular Weight308.77 g/mol
Exact Mass308.13
IUPAC Name2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride
SMILESCC(C)C(N)C(=O)O.Cl.NC(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C6H9N3O2.C5H11NO2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;1-3(2)4(6)5(7)8;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3-4H,6H2,1-2H3,(H,7,8);1H
InChIKeyYONBQALJEASCFD-UHFFFAOYSA-N
XLogP-0.16
TPSA155.32 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride (CID 174386105) is 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride is CC(C)C(N)C(=O)O.Cl.NC(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride?
The InChIKey is YONBQALJEASCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2.C5H11NO2.ClH/c7-5(6(10)11)1-4-2-8-3-9-4;1-3(2)4(6)5(7)8;/h2-3,5H,1,7H2,(H,8,9)(H,10,11);3-4H,6H2,1-2H3,(H,7,8);1H.
What are the key properties of 2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride?
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride has a molecular weight of 308.77 g/mol, XLogP of -0.16, 5 rotatable bonds, 5 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;2-amino-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 174386105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).