(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

C8H10F3NO3 — CID 101079858

IUPAC(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h3-5H,1H2,2H3,(H,12,15)(H,13,14)/t4-,5-/m0/s1
InChIKeySJWVXFYBDFJOFF-WHFBIAKZSA-N
MW225.17 g/mol
LogP0.94
Rot. Bonds4

About (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 101079858) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID101079858
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h3-5H,1H2,2H3,(H,12,15)(H,13,14)/t4-,5-/m0/s1
InChIKeySJWVXFYBDFJOFF-WHFBIAKZSA-N
XLogP0.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 101079858) is (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=C[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is SJWVXFYBDFJOFF-WHFBIAKZSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h3-5H,1H2,2H3,(H,12,15)(H,13,14)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
(2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 225.17 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 101079858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).