2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid

C15H17F3N2O5 — CID 54537259

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)20-10(11(21)22)8-4-6-9(7-5-8)19-12(23)15(16,17)18/h4-7,10H,1-3H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyZAQUZRKBOIZKDH-UHFFFAOYSA-N
MW362.30 g/mol
LogP2.84
Rot. Bonds4

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid (PubChem CID 54537259) has the molecular formula C15H17F3N2O5 and a molecular weight of 362.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
PubChem CID54537259
Molecular FormulaC15H17F3N2O5
Molecular Weight362.30 g/mol
Exact Mass362.11
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)20-10(11(21)22)8-4-6-9(7-5-8)19-12(23)15(16,17)18/h4-7,10H,1-3H3,(H,19,23)(H,20,24)(H,21,22)
InChIKeyZAQUZRKBOIZKDH-UHFFFAOYSA-N
XLogP2.84
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid (CID 54537259) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid?
The InChIKey is ZAQUZRKBOIZKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O5/c1-14(2,3)25-13(24)20-10(11(21)22)8-4-6-9(7-5-8)19-12(23)15(16,17)18/h4-7,10H,1-3H3,(H,19,23)(H,20,24)(H,21,22).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid has a molecular weight of 362.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetic acid is sourced from PubChem (CID 54537259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).