ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate

C10H17N3O2S — CID 66141519

IUPACethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1cncn1C
InChIInChI=1S/C10H17N3O2S/c1-3-15-10(14)9(11)6-16-5-8-4-12-7-13(8)2/h4,7,9H,3,5-6,11H2,1-2H3
InChIKeyUPPHDDAMHHMGKH-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.54
Rot. Bonds6

About ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate

ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate (PubChem CID 66141519) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate
PubChem CID66141519
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Nameethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(N)CSCc1cncn1C
InChIInChI=1S/C10H17N3O2S/c1-3-15-10(14)9(11)6-16-5-8-4-12-7-13(8)2/h4,7,9H,3,5-6,11H2,1-2H3
InChIKeyUPPHDDAMHHMGKH-UHFFFAOYSA-N
XLogP0.54
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate (CID 66141519) is ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate is CCOC(=O)C(N)CSCc1cncn1C.
What is the InChIKey of ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate?
The InChIKey is UPPHDDAMHHMGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-15-10(14)9(11)6-16-5-8-4-12-7-13(8)2/h4,7,9H,3,5-6,11H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate?
ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate has a molecular weight of 243.33 g/mol, XLogP of 0.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(3-methylimidazol-4-yl)methylsulfanyl]propanoate is sourced from PubChem (CID 66141519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).