2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

C10H14F3NO5S — CID 104569562

IUPAC2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C10H14F3NO5S/c1-19-9(18)2-3-14(6-10(11,12)13)7(15)4-20-5-8(16)17/h2-6H2,1H3,(H,16,17)
InChIKeyRLULSNFFVNKZHB-UHFFFAOYSA-N
MW317.29 g/mol
LogP0.76
Rot. Bonds8

About 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569562) has the molecular formula C10H14F3NO5S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569562
Molecular FormulaC10H14F3NO5S
Molecular Weight317.29 g/mol
Exact Mass317.05
IUPAC Name2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)CSCC(=O)O
InChIInChI=1S/C10H14F3NO5S/c1-19-9(18)2-3-14(6-10(11,12)13)7(15)4-20-5-8(16)17/h2-6H2,1H3,(H,16,17)
InChIKeyRLULSNFFVNKZHB-UHFFFAOYSA-N
XLogP0.76
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 104569562) is 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is COC(=O)CCN(CC(F)(F)F)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RLULSNFFVNKZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO5S/c1-19-9(18)2-3-14(6-10(11,12)13)7(15)4-20-5-8(16)17/h2-6H2,1H3,(H,16,17).
What are the key properties of 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 317.29 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxy-3-oxopropyl)-(2,2,2-trifluoroethyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).