(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 172845487

IUPAC(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C\[C@H](C)N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-4(6(8)9)3-5(2)7;3-2(4,5)1(6)7/h3,5H,7H2,1-2H3,(H,8,9);(H,6,7)/b4-3+;/t5-;/m0./s1
InChIKeyXIZVWIIIOFBLOU-UUTQUOLZSA-N
MW243.18 g/mol
LogP1.00
Rot. Bonds2

About (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid

(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172845487) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID172845487
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESC/C(=C\[C@H](C)N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-4(6(8)9)3-5(2)7;3-2(4,5)1(6)7/h3,5H,7H2,1-2H3,(H,8,9);(H,6,7)/b4-3+;/t5-;/m0./s1
InChIKeyXIZVWIIIOFBLOU-UUTQUOLZSA-N
XLogP1.00
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid (CID 172845487) is (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid is C/C(=C\[C@H](C)N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XIZVWIIIOFBLOU-UUTQUOLZSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-4(6(8)9)3-5(2)7;3-2(4,5)1(6)7/h3,5H,7H2,1-2H3,(H,8,9);(H,6,7)/b4-3+;/t5-;/m0./s1.
What are the key properties of (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid?
(E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-amino-2-methylpent-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172845487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).