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

C6H9F3N2O3 — CID 87289495

IUPAC(2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESN[C@@H](CNC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H9F3N2O3/c7-6(8,9)1-4(12)11-2-3(10)5(13)14/h3H,1-2,10H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyBNFYXHLUPUQJDI-VKHMYHEASA-N
MW214.14 g/mol
LogP-0.53
Rot. Bonds4

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

(2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid (PubChem CID 87289495) has the molecular formula C6H9F3N2O3 and a molecular weight of 214.14 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid
PubChem CID87289495
Molecular FormulaC6H9F3N2O3
Molecular Weight214.14 g/mol
Exact Mass214.06
IUPAC Name(2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid
SMILESN[C@@H](CNC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C6H9F3N2O3/c7-6(8,9)1-4(12)11-2-3(10)5(13)14/h3H,1-2,10H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyBNFYXHLUPUQJDI-VKHMYHEASA-N
XLogP-0.53
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid (CID 87289495) is (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid is N[C@@H](CNC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid?
The InChIKey is BNFYXHLUPUQJDI-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9F3N2O3/c7-6(8,9)1-4(12)11-2-3(10)5(13)14/h3H,1-2,10H2,(H,11,12)(H,13,14)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid?
(2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid has a molecular weight of 214.14 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,3,3-trifluoropropanoylamino)propanoic acid is sourced from PubChem (CID 87289495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).