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

C9H12F3NO3 — CID 11075519

IUPAC(2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@@H](C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-4-5(2)8(3,7(15)16)13-6(14)9(10,11)12/h4-5H,1H2,2-3H3,(H,13,14)(H,15,16)/t5-,8+/m1/s1
InChIKeyARJQZCSPKHSIOX-XRGYYRRGSA-N
MW239.19 g/mol
LogP1.33
Rot. Bonds4

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

(2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 11075519) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID11075519
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name(2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@@H](C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO3/c1-4-5(2)8(3,7(15)16)13-6(14)9(10,11)12/h4-5H,1H2,2-3H3,(H,13,14)(H,15,16)/t5-,8+/m1/s1
InChIKeyARJQZCSPKHSIOX-XRGYYRRGSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 11075519) is (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=C[C@@H](C)[C@](C)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is ARJQZCSPKHSIOX-XRGYYRRGSA-N. The full InChI is InChI=1S/C9H12F3NO3/c1-4-5(2)8(3,7(15)16)13-6(14)9(10,11)12/h4-5H,1H2,2-3H3,(H,13,14)(H,15,16)/t5-,8+/m1/s1.
What are the key properties of (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
(2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 239.19 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 11075519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).