(2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid

C6H10F3N3O3 — CID 87289558

IUPAC(2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
SMILESN[C@@H](CNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3N3O3/c7-6(8,9)2-12-5(15)11-1-3(10)4(13)14/h3H,1-2,10H2,(H,13,14)(H2,11,12,15)/t3-/m0/s1
InChIKeyYGINLTODLIEOIB-VKHMYHEASA-N
MW229.16 g/mol
LogP-0.74
Rot. Bonds4

About (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid

(2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid (PubChem CID 87289558) has the molecular formula C6H10F3N3O3 and a molecular weight of 229.16 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
PubChem CID87289558
Molecular FormulaC6H10F3N3O3
Molecular Weight229.16 g/mol
Exact Mass229.07
IUPAC Name(2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid
SMILESN[C@@H](CNC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3N3O3/c7-6(8,9)2-12-5(15)11-1-3(10)4(13)14/h3H,1-2,10H2,(H,13,14)(H2,11,12,15)/t3-/m0/s1
InChIKeyYGINLTODLIEOIB-VKHMYHEASA-N
XLogP-0.74
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid (CID 87289558) is (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid is N[C@@H](CNC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
The InChIKey is YGINLTODLIEOIB-VKHMYHEASA-N. The full InChI is InChI=1S/C6H10F3N3O3/c7-6(8,9)2-12-5(15)11-1-3(10)4(13)14/h3H,1-2,10H2,(H,13,14)(H2,11,12,15)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid?
(2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid has a molecular weight of 229.16 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,2,2-trifluoroethylcarbamoylamino)propanoic acid is sourced from PubChem (CID 87289558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).