4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid

C11H17N3O3S — CID 66154144

IUPAC4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid
SMILESCCn1cncc1CSCCC(NC=O)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-14-7-12-5-9(14)6-18-4-3-10(11(16)17)13-8-15/h5,7-8,10H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyCUMCVHKOBYBXRI-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.73
Rot. Bonds9

About 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid

4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid (PubChem CID 66154144) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid.

Molecular Properties

Compound Name4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid
PubChem CID66154144
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid
SMILESCCn1cncc1CSCCC(NC=O)C(=O)O
InChIInChI=1S/C11H17N3O3S/c1-2-14-7-12-5-9(14)6-18-4-3-10(11(16)17)13-8-15/h5,7-8,10H,2-4,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyCUMCVHKOBYBXRI-UHFFFAOYSA-N
XLogP0.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-2-formamidobutanoic acid
CID 79764745
2-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-methylpropanoic acid
CID 81230982
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid
CID 116519545
3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid
CID 66153490
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoic acid
CID 103696814
4-(3,3-diethoxypropylsulfanyl)-2-formamidobutanoic acid
CID 81094819
methyl 2-methyl-3-[(3-propylimidazol-4-yl)methylsulfanyl]propanoate
CID 66152824
N-[2-(3-ethylimidazol-4-yl)ethyl]formamide
CID 142002856
3-(2-ethylpyrazol-3-yl)-2-formamidopropanoic acid
CID 114557566
2-formamido-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]butanoic acid
CID 104563590
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;bis((2S)-2-aminopropanoic acid);(2S)-2-formamido-4-methylsulfanylbutanoic acid
CID 173093471
2-(3-ethylimidazol-4-yl)propanoic acid
CID 83873746

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid?
The IUPAC name of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid (CID 66154144) is 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid.
What is the SMILES notation for 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid?
The canonical SMILES for 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid is CCn1cncc1CSCCC(NC=O)C(=O)O.
What is the InChIKey of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid?
The InChIKey is CUMCVHKOBYBXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-2-14-7-12-5-9(14)6-18-4-3-10(11(16)17)13-8-15/h5,7-8,10H,2-4,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid?
4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid is sourced from PubChem (CID 66154144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).