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

C12H18F3NO3 — CID 10869710

IUPAC(2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@](C)([C@H](NC(=O)C(F)(F)F)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18F3NO3/c1-6-11(5,10(2,3)4)7(8(17)18)16-9(19)12(13,14)15/h6-7H,1H2,2-5H3,(H,16,19)(H,17,18)/t7-,11-/m1/s1
InChIKeyJNTMPKWRMWORKL-RDDDGLTNSA-N
MW281.27 g/mol
LogP2.36
Rot. Bonds4

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

(2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 10869710) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID10869710
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name(2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@](C)([C@H](NC(=O)C(F)(F)F)C(=O)O)C(C)(C)C
InChIInChI=1S/C12H18F3NO3/c1-6-11(5,10(2,3)4)7(8(17)18)16-9(19)12(13,14)15/h6-7H,1H2,2-5H3,(H,16,19)(H,17,18)/t7-,11-/m1/s1
InChIKeyJNTMPKWRMWORKL-RDDDGLTNSA-N
XLogP2.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-tert-butyl-3-methyl-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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 10869710) is (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=C[C@](C)([C@H](NC(=O)C(F)(F)F)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is JNTMPKWRMWORKL-RDDDGLTNSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-6-11(5,10(2,3)4)7(8(17)18)16-9(19)12(13,14)15/h6-7H,1H2,2-5H3,(H,16,19)(H,17,18)/t7-,11-/m1/s1.
What are the key properties of (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
(2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 10869710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).