(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid

C9H14F3NO4 — CID 21060608

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-5(6(14)15)13(9(10,11)12)7(16)17-8(2,3)4/h5H,1-4H3,(H,14,15)/t5-/m0/s1
InChIKeyKCIYGHIRPANVHX-YFKPBYRVSA-N
MW257.21 g/mol
LogP2.22
Rot. Bonds2

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid (PubChem CID 21060608) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid
PubChem CID21060608
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid
SMILESC[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-5(6(14)15)13(9(10,11)12)7(16)17-8(2,3)4/h5H,1-4H3,(H,14,15)/t5-/m0/s1
InChIKeyKCIYGHIRPANVHX-YFKPBYRVSA-N
XLogP2.22
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid (CID 21060608) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid is C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid?
The InChIKey is KCIYGHIRPANVHX-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-5(6(14)15)13(9(10,11)12)7(16)17-8(2,3)4/h5H,1-4H3,(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid has a molecular weight of 257.21 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid is sourced from PubChem (CID 21060608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).