(2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid

C9H15N3O2 — CID 82398965

IUPAC(2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid
SMILESCc1nc(N)cn1[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15N3O2/c1-5(2)8(9(13)14)12-4-7(10)11-6(12)3/h4-5,8H,10H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyLWMLMYIBJIYYGU-QMMMGPOBSA-N
MW197.24 g/mol
LogP1.06
Rot. Bonds3

About (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid

(2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid (PubChem CID 82398965) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid
PubChem CID82398965
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name(2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid
SMILESCc1nc(N)cn1[C@H](C(=O)O)C(C)C
InChIInChI=1S/C9H15N3O2/c1-5(2)8(9(13)14)12-4-7(10)11-6(12)3/h4-5,8H,10H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyLWMLMYIBJIYYGU-QMMMGPOBSA-N
XLogP1.06
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-2-methylimidazol-1-yl)ethanone
CID 55285933
methyl (2S)-3-methyl-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 15163440
2-indazol-2-yl-3-methylbutanoic acid
CID 50986535
ethyl 2-(4-hydroxypyrazol-1-yl)-3-methylbutanoate;2-(4-hydroxypyrazol-1-yl)-3-methylbutanoic acid
CID 160900881
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-3-methylbutanoic acid
CID 79885765
(2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid
CID 82398963
3-methyl-2-(1-oxoisoquinolin-2-yl)butanoic acid
CID 82151708
ethyl 2-amino-3-(2,4-dimethylimidazol-1-yl)butanoate
CID 165490170
2-(4-amino-2-oxopyrimidin-1-yl)propanoic acid
CID 14216904
methyl 3-hydroxy-2-(2-methyl-4-nitroimidazol-1-yl)butanoate
CID 15163437
2-methyl-1-propylimidazol-4-amine
CID 96637333
4-amino-1-methylimidazole-2-carboxylic acid
CID 4635498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid (CID 82398965) is (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid is Cc1nc(N)cn1[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid?
The InChIKey is LWMLMYIBJIYYGU-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5(2)8(9(13)14)12-4-7(10)11-6(12)3/h4-5,8H,10H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid?
(2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-2-methylimidazol-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 82398965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).