(2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

C7H12F3N3O3 — CID 89123935

IUPAC(2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3N3O3/c8-7(9,10)3-13-6(16)12-2-1-4(11)5(14)15/h4H,1-3,11H2,(H,14,15)(H2,12,13,16)/t4-/m0/s1
InChIKeyILKPABGLTSWUKJ-BYPYZUCNSA-N
MW243.18 g/mol
LogP-0.35
Rot. Bonds5

About (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid

(2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (PubChem CID 89123935) has the molecular formula C7H12F3N3O3 and a molecular weight of 243.18 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
PubChem CID89123935
Molecular FormulaC7H12F3N3O3
Molecular Weight243.18 g/mol
Exact Mass243.08
IUPAC Name(2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H12F3N3O3/c8-7(9,10)3-13-6(16)12-2-1-4(11)5(14)15/h4H,1-3,11H2,(H,14,15)(H2,12,13,16)/t4-/m0/s1
InChIKeyILKPABGLTSWUKJ-BYPYZUCNSA-N
XLogP-0.35
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid (CID 89123935) is (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is N[C@@H](CCNC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
The InChIKey is ILKPABGLTSWUKJ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12F3N3O3/c8-7(9,10)3-13-6(16)12-2-1-4(11)5(14)15/h4H,1-3,11H2,(H,14,15)(H2,12,13,16)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid?
(2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid has a molecular weight of 243.18 g/mol, XLogP of -0.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 89123935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).