(2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid

C11H14F3NO4S — CID 68957949

IUPAC(2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C[C@H](N[C@@H](C#CC1CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3NO4S/c1-20(18,19)6-8(10(16)17)15-9(11(12,13)14)5-4-7-2-3-7/h7-9,15H,2-3,6H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyLYXYFTZVWDFPMV-IUCAKERBSA-N
MW313.30 g/mol
LogP0.42
Rot. Bonds5

About (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid

(2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid (PubChem CID 68957949) has the molecular formula C11H14F3NO4S and a molecular weight of 313.30 g/mol. Its IUPAC name is (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid
PubChem CID68957949
Molecular FormulaC11H14F3NO4S
Molecular Weight313.30 g/mol
Exact Mass313.06
IUPAC Name(2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid
SMILESCS(=O)(=O)C[C@H](N[C@@H](C#CC1CC1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H14F3NO4S/c1-20(18,19)6-8(10(16)17)15-9(11(12,13)14)5-4-7-2-3-7/h7-9,15H,2-3,6H2,1H3,(H,16,17)/t8-,9-/m0/s1
InChIKeyLYXYFTZVWDFPMV-IUCAKERBSA-N
XLogP0.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid (CID 68957949) is (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid is CS(=O)(=O)C[C@H](N[C@@H](C#CC1CC1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid?
The InChIKey is LYXYFTZVWDFPMV-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14F3NO4S/c1-20(18,19)6-8(10(16)17)15-9(11(12,13)14)5-4-7-2-3-7/h7-9,15H,2-3,6H2,1H3,(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid?
(2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid has a molecular weight of 313.30 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-yl]amino]-3-methylsulfonylpropanoic acid is sourced from PubChem (CID 68957949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).