2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid

C8H11F3N2O5 — CID 55246706

IUPAC2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C8H11F3N2O5/c9-8(10,11)1-2-12-7(18)13(3-5(14)15)4-6(16)17/h1-4H2,(H,12,18)(H,14,15)(H,16,17)
InChIKeyVMFSFEPHEMPBQP-UHFFFAOYSA-N
MW272.18 g/mol
LogP0.12
Rot. Bonds6

About 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid

2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid (PubChem CID 55246706) has the molecular formula C8H11F3N2O5 and a molecular weight of 272.18 g/mol. Its IUPAC name is 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
PubChem CID55246706
Molecular FormulaC8H11F3N2O5
Molecular Weight272.18 g/mol
Exact Mass272.06
IUPAC Name2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)NCCC(F)(F)F
InChIInChI=1S/C8H11F3N2O5/c9-8(10,11)1-2-12-7(18)13(3-5(14)15)4-6(16)17/h1-4H2,(H,12,18)(H,14,15)(H,16,17)
InChIKeyVMFSFEPHEMPBQP-UHFFFAOYSA-N
XLogP0.12
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid (CID 55246706) is 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)NCCC(F)(F)F.
What is the InChIKey of 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
The InChIKey is VMFSFEPHEMPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O5/c9-8(10,11)1-2-12-7(18)13(3-5(14)15)4-6(16)17/h1-4H2,(H,12,18)(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid?
2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid has a molecular weight of 272.18 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(3,3,3-trifluoropropylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 55246706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).