3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid

C10H16N4O2S — CID 15595244

IUPAC3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid
SMILESCc1[nH]cnc1CSCC/N=C(\N)CC(=O)O
InChIInChI=1S/C10H16N4O2S/c1-7-8(14-6-13-7)5-17-3-2-12-9(11)4-10(15)16/h6H,2-5H2,1H3,(H2,11,12)(H,13,14)(H,15,16)
InChIKeyJEMUYRZVLBPRJP-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.78
Rot. Bonds7

About 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid

3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid (PubChem CID 15595244) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid
PubChem CID15595244
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Name3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid
SMILESCc1[nH]cnc1CSCC/N=C(\N)CC(=O)O
InChIInChI=1S/C10H16N4O2S/c1-7-8(14-6-13-7)5-17-3-2-12-9(11)4-10(15)16/h6H,2-5H2,1H3,(H2,11,12)(H,13,14)(H,15,16)
InChIKeyJEMUYRZVLBPRJP-UHFFFAOYSA-N
XLogP0.78
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid?
The IUPAC name of 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid (CID 15595244) is 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid?
The canonical SMILES for 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid is Cc1[nH]cnc1CSCC/N=C(\N)CC(=O)O.
What is the InChIKey of 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid?
The InChIKey is JEMUYRZVLBPRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-7-8(14-6-13-7)5-17-3-2-12-9(11)4-10(15)16/h6H,2-5H2,1H3,(H2,11,12)(H,13,14)(H,15,16).
What are the key properties of 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid?
3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid has a molecular weight of 256.33 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethylimino]propanoic acid is sourced from PubChem (CID 15595244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).