(4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C8H10F3NO3 — CID 167741751

IUPAC(4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESC=C(C[C@H](C)NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-4(6(13)14)3-5(2)12-7(15)8(9,10)11/h5H,1,3H2,2H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyWBQUBLWIJOGDEC-YFKPBYRVSA-N
MW225.17 g/mol
LogP1.08
Rot. Bonds4

About (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 167741751) has the molecular formula C8H10F3NO3 and a molecular weight of 225.17 g/mol. Its IUPAC name is (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID167741751
Molecular FormulaC8H10F3NO3
Molecular Weight225.17 g/mol
Exact Mass225.06
IUPAC Name(4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESC=C(C[C@H](C)NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3/c1-4(6(13)14)3-5(2)12-7(15)8(9,10)11/h5H,1,3H2,2H3,(H,12,15)(H,13,14)/t5-/m0/s1
InChIKeyWBQUBLWIJOGDEC-YFKPBYRVSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic 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

(2E)-2-(fluoromethylidene)-4-oxo-4-(propylamino)butanoic acid
CID 155467744
4-Methyl-2-(2,2,2-trifluoroacetamido)pent-4-enoic acid
CID 165907460
4-(Trifluoroacetamido)hex-5-enoic acid
CID 165912207
4-(Trifluoroacetamido)cyclopent-1-ene-1-carboxylic acid
CID 165933569
(2S)-4-methyl-2-(2,2,2-trifluoroacetamido)pent-4-enoic acid
CID 167719238
2-Methylidene-4-(2,2,2-trifluoroacetamido)butanoic acid
CID 167720655
(4R)-2-methylidene-4-(2,2,2-trifluoroacetamido)pentanoic acid
CID 167725572
(4R)-5-methyl-2-methylidene-4-(2,2,2-trifluoroacetamido)hexanoic acid
CID 167739297
(4S)-5-methyl-2-methylidene-4-(2,2,2-trifluoroacetamido)hexanoic acid
CID 167741184
2-Methylidene-4-oxo-4-(propan-2-ylamino)butanoic acid
CID 22053966
2-Methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 53705423
(3S)-2-methylidene-3-(2-methylprop-2-enoylamino)pentanoic acid
CID 57068289

Frequently Asked Questions

What is the IUPAC name of (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 167741751) is (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is C=C(C[C@H](C)NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is WBQUBLWIJOGDEC-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H10F3NO3/c1-4(6(13)14)3-5(2)12-7(15)8(9,10)11/h5H,1,3H2,2H3,(H,12,15)(H,13,14)/t5-/m0/s1.
What are the key properties of (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 225.17 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methylidene-4-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 167741751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).