(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride

C9H16ClN3O2 — CID 90679615

IUPAC(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@](N)(Cc1cnc[nH]1)C(=O)O.Cl
InChIInChI=1S/C9H15N3O2.ClH/c1-6(2)9(10,8(13)14)3-7-4-11-5-12-7;/h4-6H,3,10H2,1-2H3,(H,11,12)(H,13,14);1H/t9-;/m1./s1
InChIKeyLKHYZNZKOAPFIX-SBSPUUFOSA-N
MW233.70 g/mol
LogP0.81
Rot. Bonds4

About (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride

(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride (PubChem CID 90679615) has the molecular formula C9H16ClN3O2 and a molecular weight of 233.70 g/mol. Its IUPAC name is (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
PubChem CID90679615
Molecular FormulaC9H16ClN3O2
Molecular Weight233.70 g/mol
Exact Mass233.09
IUPAC Name(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@](N)(Cc1cnc[nH]1)C(=O)O.Cl
InChIInChI=1S/C9H15N3O2.ClH/c1-6(2)9(10,8(13)14)3-7-4-11-5-12-7;/h4-6H,3,10H2,1-2H3,(H,11,12)(H,13,14);1H/t9-;/m1./s1
InChIKeyLKHYZNZKOAPFIX-SBSPUUFOSA-N
XLogP0.81
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

CID 101407841
CID 101407841
(2S)-2-hydrazinyl-2-hydroxy-3-(1H-imidazol-5-yl)propanoic acid
CID 124638542
2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoic acid
CID 19918803
2-amino-N,N-dibenzyl-2-[2-(1H-imidazol-5-yl)ethyl]-3-methylbutanamide
CID 161184673
1-(1H-imidazol-5-yl)-3-methylbutan-2-one
CID 59668993
2-[(2-amino-2-ethylbutanoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 103869361
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;formaldehyde
CID 67449717
[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
CID 23403341
3-amino-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
CID 45260587
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
CID 517335
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-amino-3-methylbutanoic acid;hydrochloride
CID 174386105
trityl (2S)-2-amino-2-(fluoromethyl)-3-(1H-imidazol-5-yl)propanoate
CID 22821410

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride (CID 90679615) is (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride is CC(C)[C@](N)(Cc1cnc[nH]1)C(=O)O.Cl.
What is the InChIKey of (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride?
The InChIKey is LKHYZNZKOAPFIX-SBSPUUFOSA-N. The full InChI is InChI=1S/C9H15N3O2.ClH/c1-6(2)9(10,8(13)14)3-7-4-11-5-12-7;/h4-6H,3,10H2,1-2H3,(H,11,12)(H,13,14);1H/t9-;/m1./s1.
What are the key properties of (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride?
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride has a molecular weight of 233.70 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 90679615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).