ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate

C8H16FNO2S — CID 80694885

IUPACethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSCCF
InChIInChI=1S/C8H16FNO2S/c1-2-12-8(11)7(10)3-5-13-6-4-9/h7H,2-6,10H2,1H3
InChIKeyLXADFIVLOUSNHL-UHFFFAOYSA-N
MW209.29 g/mol
LogP0.97
Rot. Bonds7

About ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate

ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate (PubChem CID 80694885) has the molecular formula C8H16FNO2S and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate
PubChem CID80694885
Molecular FormulaC8H16FNO2S
Molecular Weight209.29 g/mol
Exact Mass209.09
IUPAC Nameethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate
SMILESCCOC(=O)C(N)CCSCCF
InChIInChI=1S/C8H16FNO2S/c1-2-12-8(11)7(10)3-5-13-6-4-9/h7H,2-6,10H2,1H3
InChIKeyLXADFIVLOUSNHL-UHFFFAOYSA-N
XLogP0.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-(3,3,3-trifluoropropylsulfanyl)butanoate
CID 64553138
ethyl 2-amino-4-(6-hydroxyhexylsulfanyl)butanoate
CID 107703926
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
ethyl (2R)-2-amino-5,5,5-trifluoropentanoate
CID 95378431
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
ethyl (2S)-2-amino-5,5,5-trifluoropentanoate;hydrochloride
CID 154727174
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
ethyl (2S)-2-amino-4-ethoxybutanoate
CID 22839428
ethyl 2,3,5-trifluoropentanoate
CID 174529809
ethyl (2S)-2,6-diaminohexanoate;hydrate;dihydrochloride
CID 176886199
2-amino-4-butylsulfanylbutanamide
CID 63034099
ethyl 2-(ethylamino)-4-propylsulfanylbutanoate
CID 63035701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate?
The IUPAC name of ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate (CID 80694885) is ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate is CCOC(=O)C(N)CCSCCF.
What is the InChIKey of ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate?
The InChIKey is LXADFIVLOUSNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2S/c1-2-12-8(11)7(10)3-5-13-6-4-9/h7H,2-6,10H2,1H3.
What are the key properties of ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate?
ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate has a molecular weight of 209.29 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-fluoroethylsulfanyl)butanoate is sourced from PubChem (CID 80694885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).