3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate

C10H17FNO3S- — CID 59017158

IUPAC3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate
SMILESCC(C)(CC(=O)[O-])NC(=O)CCSCCF
InChIInChI=1S/C10H18FNO3S/c1-10(2,7-9(14)15)12-8(13)3-5-16-6-4-11/h3-7H2,1-2H3,(H,12,13)(H,14,15)/p-1
InChIKeyKRVZULVGHXNNCE-UHFFFAOYSA-M
MW250.31 g/mol
LogP0.11
Rot. Bonds8

About 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate

3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate (PubChem CID 59017158) has the molecular formula C10H17FNO3S- and a molecular weight of 250.31 g/mol. Its IUPAC name is 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate
PubChem CID59017158
Molecular FormulaC10H17FNO3S-
Molecular Weight250.31 g/mol
Exact Mass250.09
IUPAC Name3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate
SMILESCC(C)(CC(=O)[O-])NC(=O)CCSCCF
InChIInChI=1S/C10H18FNO3S/c1-10(2,7-9(14)15)12-8(13)3-5-16-6-4-11/h3-7H2,1-2H3,(H,12,13)(H,14,15)/p-1
InChIKeyKRVZULVGHXNNCE-UHFFFAOYSA-M
XLogP0.11
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 50.11
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate?
The IUPAC name of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate (CID 59017158) is 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate.
What is the SMILES notation for 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate?
The canonical SMILES for 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate is CC(C)(CC(=O)[O-])NC(=O)CCSCCF.
What is the InChIKey of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate?
The InChIKey is KRVZULVGHXNNCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18FNO3S/c1-10(2,7-9(14)15)12-8(13)3-5-16-6-4-11/h3-7H2,1-2H3,(H,12,13)(H,14,15)/p-1.
What are the key properties of 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate?
3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate has a molecular weight of 250.31 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluoroethylsulfanyl)propanoylamino]-3-methylbutanoate is sourced from PubChem (CID 59017158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).