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

C9H14F3NO5 — CID 71424212

IUPAC(2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5/c1-8(2,3)18-7(17)13-4(6(15)16)5(14)9(10,11)12/h4-5,14H,1-3H3,(H,13,17)(H,15,16)/t4-,5-/m0/s1
InChIKeyGZYYVNMZOFVOCW-WHFBIAKZSA-N
MW273.21 g/mol
LogP0.89
Rot. Bonds3

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

(2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 71424212) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID71424212
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name(2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](O)C(F)(F)F
InChIInChI=1S/C9H14F3NO5/c1-8(2,3)18-7(17)13-4(6(15)16)5(14)9(10,11)12/h4-5,14H,1-3H3,(H,13,17)(H,15,16)/t4-,5-/m0/s1
InChIKeyGZYYVNMZOFVOCW-WHFBIAKZSA-N
XLogP0.89
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 71424212) is (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)N[C@H](C(=O)O)[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is GZYYVNMZOFVOCW-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H14F3NO5/c1-8(2,3)18-7(17)13-4(6(15)16)5(14)9(10,11)12/h4-5,14H,1-3H3,(H,13,17)(H,15,16)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 273.21 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 71424212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).