(2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid

C6H8F3NO3 — CID 87669461

IUPAC(2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid
SMILESC[C@H](C(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(5(12)13)4(11)10-2-6(7,8)9/h3H,2H2,1H3,(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyBLZGORVFCANCBP-VKHMYHEASA-N
MW199.13 g/mol
LogP0.39
Rot. Bonds3

About (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid

(2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid (PubChem CID 87669461) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid
PubChem CID87669461
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid
SMILESC[C@H](C(=O)O)C(=O)NCC(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(5(12)13)4(11)10-2-6(7,8)9/h3H,2H2,1H3,(H,10,11)(H,12,13)/t3-/m0/s1
InChIKeyBLZGORVFCANCBP-VKHMYHEASA-N
XLogP0.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid?
The IUPAC name of (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid (CID 87669461) is (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid is C[C@H](C(=O)O)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid?
The InChIKey is BLZGORVFCANCBP-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(5(12)13)4(11)10-2-6(7,8)9/h3H,2H2,1H3,(H,10,11)(H,12,13)/t3-/m0/s1.
What are the key properties of (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid?
(2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoic acid is sourced from PubChem (CID 87669461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).