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

C9H12F3NO3 — CID 11075518

IUPAC(2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@H](CC)[C@@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-3-5(4-2)6(7(14)15)13-8(16)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,13,16)(H,14,15)/t5-,6-/m1/s1
InChIKeyWPIKVZOAEFITJM-PHDIDXHHSA-N
MW239.19 g/mol
LogP1.33
Rot. Bonds5

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

(2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 11075518) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID11075518
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@H](CC)[C@@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-3-5(4-2)6(7(14)15)13-8(16)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,13,16)(H,14,15)/t5-,6-/m1/s1
InChIKeyWPIKVZOAEFITJM-PHDIDXHHSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2-trifluoroacetylamino-3-methyl-4-pentenoic acid
CID 11770121
(2S,3S)-2-[(Trifluoroacetyl)amino]-3-methyl-4-pentenoic acid
CID 101079858
l-Isoleucine, N-trifluoroacetyl-
CID 328217
4-Fluoro-4-methyl-2-(pent-4-enamido)pentanoic acid
CID 12165538
(2,2,2-trifluoroacetyl)-L-isoleucine
CID 61137932
(2S)-2-(hex-5-enamido)-3-methylbutanoic acid
CID 119359893
3-Methyl-2-(2,2,2-trifluoroacetamido)pent-4-enoic acid
CID 12839950
2-(Trifluoroacetamido)pent-4-enoic acid
CID 14251811
N-(2,2-difluorohept-6-en-1-yl)-L-valine
CID 44221525
(2S)-2-(3-fluoroprop-2-enoylamino)-4-methylpentanoic acid
CID 54288462
3-Methyl-2-(1,1,1-trifluorooct-7-en-2-ylamino)butanoic acid
CID 74955410
3,3-Dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 85705601

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 11075518) is (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=C[C@H](CC)[C@@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is WPIKVZOAEFITJM-PHDIDXHHSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-3-5(4-2)6(7(14)15)13-8(16)9(10,11)12/h3,5-6H,1,4H2,2H3,(H,13,16)(H,14,15)/t5-,6-/m1/s1.
What are the key properties of (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
(2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-ethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 11075518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).