2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid

C9H11F3N2O3S — CID 114188099

IUPAC2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H11F3N2O3S/c1-2-4-14(6-7(15)16)8(17)13-3-5-18-9(10,11)12/h1H,3-6H2,(H,13,17)(H,15,16)
InChIKeyVDVUCKCANOAKCX-UHFFFAOYSA-N
MW284.26 g/mol
LogP0.97
Rot. Bonds6

About 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid

2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid (PubChem CID 114188099) has the molecular formula C9H11F3N2O3S and a molecular weight of 284.26 g/mol. Its IUPAC name is 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
PubChem CID114188099
Molecular FormulaC9H11F3N2O3S
Molecular Weight284.26 g/mol
Exact Mass284.04
IUPAC Name2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)NCCSC(F)(F)F
InChIInChI=1S/C9H11F3N2O3S/c1-2-4-14(6-7(15)16)8(17)13-3-5-18-9(10,11)12/h1H,3-6H2,(H,13,17)(H,15,16)
InChIKeyVDVUCKCANOAKCX-UHFFFAOYSA-N
XLogP0.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid (CID 114188099) is 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid is C#CCN(CC(=O)O)C(=O)NCCSC(F)(F)F.
What is the InChIKey of 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
The InChIKey is VDVUCKCANOAKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O3S/c1-2-4-14(6-7(15)16)8(17)13-3-5-18-9(10,11)12/h1H,3-6H2,(H,13,17)(H,15,16).
What are the key properties of 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid?
2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid has a molecular weight of 284.26 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 114188099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).