(4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid

C8H12F3NO4 — CID 173339584

IUPAC(4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C=CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-5(7)3-4-6(8)9;3-2(4,5)1(6)7/h3-5H,2,7H2,1H3,(H,8,9);(H,6,7)/t5-;/m0./s1
InChIKeyPFIXMVZKXHFVGE-JEDNCBNOSA-N
MW243.18 g/mol
LogP1.00
Rot. Bonds3

About (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid

(4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid (PubChem CID 173339584) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
PubChem CID173339584
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name(4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C=CC(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-2-5(7)3-4-6(8)9;3-2(4,5)1(6)7/h3-5H,2,7H2,1H3,(H,8,9);(H,6,7)/t5-;/m0./s1
InChIKeyPFIXMVZKXHFVGE-JEDNCBNOSA-N
XLogP1.00
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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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Related Compounds

(2E,4S)-4-ammoniopent-2-enoate
CID 14074394
(E)-4-amino-5-fluoropent-2-enoic acid
CID 13477594
(r)-trans-4-Amino-2-pentenoic acid
CID 44278341
4-Aminopent-2-enoic acid
CID 54298962
4-Amino-5-fluoropent-2-enoic acid
CID 6438803
(2E)-4-aminopent-2-enoic acid
CID 14074393
(E)-4-aminohex-2-enoic acid
CID 21661560
4-Aminohex-2-enoic acid
CID 53421257
(4S)-4-aminopent-2-enoic acid
CID 54298960
cis-4-Aminopent-2-enoic acid
CID 88019641
(4S)-4-amino-5-fluoropent-2-enoic acid
CID 127110
CID 53426360
CID 53426360

Frequently Asked Questions

What is the IUPAC name of (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid (CID 173339584) is (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid is CC[C@H](N)C=CC(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is PFIXMVZKXHFVGE-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-2-5(7)3-4-6(8)9;3-2(4,5)1(6)7/h3-5H,2,7H2,1H3,(H,8,9);(H,6,7)/t5-;/m0./s1.
What are the key properties of (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid?
(4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 1.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-aminohex-2-enoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173339584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).