(2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate

C9H13F3N2O4 — CID 146597076

IUPAC(2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate
SMILESC[C@H](N)C(=O)NCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-5(13)7(16)14-4-2-3-6(15)18-8(17)9(10,11)12/h5H,2-4,13H2,1H3,(H,14,16)/t5-/m0/s1
InChIKeyZYFVTQISGOPFDG-YFKPBYRVSA-N
MW270.21 g/mol
LogP-0.14
Rot. Bonds5

About (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate

(2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate (PubChem CID 146597076) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate
PubChem CID146597076
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name(2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate
SMILESC[C@H](N)C(=O)NCCCC(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O4/c1-5(13)7(16)14-4-2-3-6(15)18-8(17)9(10,11)12/h5H,2-4,13H2,1H3,(H,14,16)/t5-/m0/s1
InChIKeyZYFVTQISGOPFDG-YFKPBYRVSA-N
XLogP-0.14
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate (CID 146597076) is (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate is C[C@H](N)C(=O)NCCCC(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate?
The InChIKey is ZYFVTQISGOPFDG-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-5(13)7(16)14-4-2-3-6(15)18-8(17)9(10,11)12/h5H,2-4,13H2,1H3,(H,14,16)/t5-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate?
(2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate has a molecular weight of 270.21 g/mol, XLogP of -0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-[[(2S)-2-aminopropanoyl]amino]butanoate is sourced from PubChem (CID 146597076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).