3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid

C11H15N3O3S — CID 66153490

IUPAC3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid
SMILESO=CNC(CSCc1cncn1C1CC1)C(=O)O
InChIInChI=1S/C11H15N3O3S/c15-7-13-10(11(16)17)5-18-4-9-3-12-6-14(9)8-1-2-8/h3,6-8,10H,1-2,4-5H2,(H,13,15)(H,16,17)
InChIKeyYFBWJLLXGMSZBA-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.65
Rot. Bonds8

About 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid

3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid (PubChem CID 66153490) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid
PubChem CID66153490
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid
SMILESO=CNC(CSCc1cncn1C1CC1)C(=O)O
InChIInChI=1S/C11H15N3O3S/c15-7-13-10(11(16)17)5-18-4-9-3-12-6-14(9)8-1-2-8/h3,6-8,10H,1-2,4-5H2,(H,13,15)(H,16,17)
InChIKeyYFBWJLLXGMSZBA-UHFFFAOYSA-N
XLogP0.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(3-cyclopropylimidazol-4-yl)methylamino]propanoic acid
CID 83194284
4-[(3-ethylimidazol-4-yl)methylsulfanyl]-2-formamidobutanoic acid
CID 66154144
2-[(3-cyclopropylimidazol-4-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790960
4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid
CID 66161909
5-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]furan-2-carboxylic acid
CID 66155210
3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidopropanoic acid
CID 106994686
N-[2-[(3-cyclopropylimidazol-4-yl)methylamino]ethyl]-2-methylpropanamide
CID 66162278
1-[4-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
CID 66148431
(2S)-3-cyclopropyl-2-formamidopropanoic acid
CID 130520889
ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate
CID 66205925
2-formamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650449
3-[(3-cyclopropylimidazol-4-yl)methylamino]-N-ethylpropanamide
CID 113409676

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid?
The IUPAC name of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid (CID 66153490) is 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid.
What is the SMILES notation for 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid?
The canonical SMILES for 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid is O=CNC(CSCc1cncn1C1CC1)C(=O)O.
What is the InChIKey of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid?
The InChIKey is YFBWJLLXGMSZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c15-7-13-10(11(16)17)5-18-4-9-3-12-6-14(9)8-1-2-8/h3,6-8,10H,1-2,4-5H2,(H,13,15)(H,16,17).
What are the key properties of 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid?
3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid has a molecular weight of 269.33 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopropylimidazol-4-yl)methylsulfanyl]-2-formamidopropanoic acid is sourced from PubChem (CID 66153490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).