methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate

C17H26FNO5S — CID 59552680

IUPACmethyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cccc(OCCOCCOCCF)c1
InChIInChI=1S/C17H26FNO5S/c1-21-17(20)16(19)13-25-12-14-3-2-4-15(11-14)24-10-9-23-8-7-22-6-5-18/h2-4,11,16H,5-10,12-13,19H2,1H3
InChIKeyXRJJBRHXYOVUKT-UHFFFAOYSA-N
MW375.46 g/mol
LogP1.80
Rot. Bonds14

About methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate

methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate (PubChem CID 59552680) has the molecular formula C17H26FNO5S and a molecular weight of 375.46 g/mol. Its IUPAC name is methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
PubChem CID59552680
Molecular FormulaC17H26FNO5S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Namemethyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cccc(OCCOCCOCCF)c1
InChIInChI=1S/C17H26FNO5S/c1-21-17(20)16(19)13-25-12-14-3-2-4-15(11-14)24-10-9-23-8-7-22-6-5-18/h2-4,11,16H,5-10,12-13,19H2,1H3
InChIKeyXRJJBRHXYOVUKT-UHFFFAOYSA-N
XLogP1.80
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate (CID 59552680) is methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate is COC(=O)C(N)CSCc1cccc(OCCOCCOCCF)c1.
What is the InChIKey of methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate?
The InChIKey is XRJJBRHXYOVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO5S/c1-21-17(20)16(19)13-25-12-14-3-2-4-15(11-14)24-10-9-23-8-7-22-6-5-18/h2-4,11,16H,5-10,12-13,19H2,1H3.
What are the key properties of methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate?
methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate has a molecular weight of 375.46 g/mol, XLogP of 1.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[3-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 59552680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).