(2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid

C9H15N3O2 — CID 82398963

IUPAC(2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)n1cnc(N)c1
InChIInChI=1S/C9H15N3O2/c1-3-6(2)8(9(13)14)12-4-7(10)11-5-12/h4-6,8H,3,10H2,1-2H3,(H,13,14)/t6-,8-/m0/s1
InChIKeyZIMSCJQZLSFYIY-XPUUQOCRSA-N
MW197.24 g/mol
LogP1.14
Rot. Bonds4

About (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid

(2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid (PubChem CID 82398963) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid
PubChem CID82398963
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name(2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@@H](C(=O)O)n1cnc(N)c1
InChIInChI=1S/C9H15N3O2/c1-3-6(2)8(9(13)14)12-4-7(10)11-5-12/h4-6,8H,3,10H2,1-2H3,(H,13,14)/t6-,8-/m0/s1
InChIKeyZIMSCJQZLSFYIY-XPUUQOCRSA-N
XLogP1.14
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid (CID 82398963) is (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid is CC[C@H](C)[C@@H](C(=O)O)n1cnc(N)c1.
What is the InChIKey of (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid?
The InChIKey is ZIMSCJQZLSFYIY-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-6(2)8(9(13)14)12-4-7(10)11-5-12/h4-6,8H,3,10H2,1-2H3,(H,13,14)/t6-,8-/m0/s1.
What are the key properties of (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid?
(2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid has a molecular weight of 197.24 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-aminoimidazol-1-yl)-3-methylpentanoic acid is sourced from PubChem (CID 82398963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).