(2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid

C10H13F6NO4 — CID 26599218

IUPAC(2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO4/c1-8(2,3)21-7(20)17-4(6(18)19)5(9(11,12)13)10(14,15)16/h4-5H,1-3H3,(H,17,20)(H,18,19)/t4-/m0/s1
InChIKeyADHFSDGXBRYNQG-BYPYZUCNSA-N
MW325.21 g/mol
LogP2.71
Rot. Bonds3

About (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid

(2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid (PubChem CID 26599218) has the molecular formula C10H13F6NO4 and a molecular weight of 325.21 g/mol. Its IUPAC name is (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name(2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
PubChem CID26599218
Molecular FormulaC10H13F6NO4
Molecular Weight325.21 g/mol
Exact Mass325.07
IUPAC Name(2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO4/c1-8(2,3)21-7(20)17-4(6(18)19)5(9(11,12)13)10(14,15)16/h4-5H,1-3H3,(H,17,20)(H,18,19)/t4-/m0/s1
InChIKeyADHFSDGXBRYNQG-BYPYZUCNSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
The IUPAC name of (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid (CID 26599218) is (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
The InChIKey is ADHFSDGXBRYNQG-BYPYZUCNSA-N. The full InChI is InChI=1S/C10H13F6NO4/c1-8(2,3)21-7(20)17-4(6(18)19)5(9(11,12)13)10(14,15)16/h4-5H,1-3H3,(H,17,20)(H,18,19)/t4-/m0/s1.
What are the key properties of (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid?
(2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid has a molecular weight of 325.21 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 26599218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).