2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid

C9H13F3N2O6 — CID 63834427

IUPAC2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2O6/c10-9(11,12)5-20-2-1-13-8(19)14(3-6(15)16)4-7(17)18/h1-5H2,(H,13,19)(H,15,16)(H,17,18)
InChIKeyKSTSGIHRUHERMD-UHFFFAOYSA-N
MW302.21 g/mol
LogP-0.25
Rot. Bonds8

About 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid

2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid (PubChem CID 63834427) has the molecular formula C9H13F3N2O6 and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
PubChem CID63834427
Molecular FormulaC9H13F3N2O6
Molecular Weight302.21 g/mol
Exact Mass302.07
IUPAC Name2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H13F3N2O6/c10-9(11,12)5-20-2-1-13-8(19)14(3-6(15)16)4-7(17)18/h1-5H2,(H,13,19)(H,15,16)(H,17,18)
InChIKeyKSTSGIHRUHERMD-UHFFFAOYSA-N
XLogP-0.25
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
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 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid (CID 63834427) is 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
The InChIKey is KSTSGIHRUHERMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O6/c10-9(11,12)5-20-2-1-13-8(19)14(3-6(15)16)4-7(17)18/h1-5H2,(H,13,19)(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid?
2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid has a molecular weight of 302.21 g/mol, XLogP of -0.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]acetic acid is sourced from PubChem (CID 63834427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).