4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid

C8H13N3O2S — CID 64695457

IUPAC4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid
SMILESCn1ccnc1SC(CCN)C(=O)O
InChIInChI=1S/C8H13N3O2S/c1-11-5-4-10-8(11)14-6(2-3-9)7(12)13/h4-6H,2-3,9H2,1H3,(H,12,13)
InChIKeyRTCYQYIZDBIDKQ-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.31
Rot. Bonds5

About 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid

4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid (PubChem CID 64695457) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid
PubChem CID64695457
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid
SMILESCn1ccnc1SC(CCN)C(=O)O
InChIInChI=1S/C8H13N3O2S/c1-11-5-4-10-8(11)14-6(2-3-9)7(12)13/h4-6H,2-3,9H2,1H3,(H,12,13)
InChIKeyRTCYQYIZDBIDKQ-UHFFFAOYSA-N
XLogP0.31
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid?
The IUPAC name of 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid (CID 64695457) is 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid.
What is the SMILES notation for 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid?
The canonical SMILES for 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid is Cn1ccnc1SC(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid?
The InChIKey is RTCYQYIZDBIDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-11-5-4-10-8(11)14-6(2-3-9)7(12)13/h4-6H,2-3,9H2,1H3,(H,12,13).
What are the key properties of 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid?
4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid has a molecular weight of 215.28 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-methylimidazol-2-yl)sulfanylbutanoic acid is sourced from PubChem (CID 64695457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).