2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid

C10H14F3NO3S — CID 40538750

IUPAC2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid
SMILESCC[C@@H](SCCC(F)=C(F)F)C(=O)NCC(=O)O
InChIInChI=1S/C10H14F3NO3S/c1-2-7(10(17)14-5-8(15)16)18-4-3-6(11)9(12)13/h7H,2-5H2,1H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyMRHOHAGITGCCDZ-SSDOTTSWSA-N
MW285.29 g/mol
LogP2.17
Rot. Bonds8

About 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid

2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid (PubChem CID 40538750) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid
PubChem CID40538750
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid
SMILESCC[C@@H](SCCC(F)=C(F)F)C(=O)NCC(=O)O
InChIInChI=1S/C10H14F3NO3S/c1-2-7(10(17)14-5-8(15)16)18-4-3-6(11)9(12)13/h7H,2-5H2,1H3,(H,14,17)(H,15,16)/t7-/m1/s1
InChIKeyMRHOHAGITGCCDZ-SSDOTTSWSA-N
XLogP2.17
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid (CID 40538750) is 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid is CC[C@@H](SCCC(F)=C(F)F)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid?
The InChIKey is MRHOHAGITGCCDZ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14F3NO3S/c1-2-7(10(17)14-5-8(15)16)18-4-3-6(11)9(12)13/h7H,2-5H2,1H3,(H,14,17)(H,15,16)/t7-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid?
2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid has a molecular weight of 285.29 g/mol, XLogP of 2.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3,4,4-trifluorobut-3-enylsulfanyl)butanoyl]amino]acetic acid is sourced from PubChem (CID 40538750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).