(E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid

C12H14FNO2 — CID 135045602

IUPAC(E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid
SMILESC[C@](N)(C/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-12(14,11(15)16)7-3-5-9-4-2-6-10(13)8-9/h2-6,8H,7,14H2,1H3,(H,15,16)/b5-3+/t12-/m0/s1
InChIKeyXGIAHICUFYXOFH-PYEVWLCESA-N
MW223.25 g/mol
LogP2.03
Rot. Bonds4

About (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid

(E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid (PubChem CID 135045602) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid.

Molecular Properties

Compound Name(E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid
PubChem CID135045602
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid
SMILESC[C@](N)(C/C=C/c1cccc(F)c1)C(=O)O
InChIInChI=1S/C12H14FNO2/c1-12(14,11(15)16)7-3-5-9-4-2-6-10(13)8-9/h2-6,8H,7,14H2,1H3,(H,15,16)/b5-3+/t12-/m0/s1
InChIKeyXGIAHICUFYXOFH-PYEVWLCESA-N
XLogP2.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid?
The IUPAC name of (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid (CID 135045602) is (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid.
What is the SMILES notation for (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid?
The canonical SMILES for (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid is C[C@](N)(C/C=C/c1cccc(F)c1)C(=O)O.
What is the InChIKey of (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid?
The InChIKey is XGIAHICUFYXOFH-PYEVWLCESA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(14,11(15)16)7-3-5-9-4-2-6-10(13)8-9/h2-6,8H,7,14H2,1H3,(H,15,16)/b5-3+/t12-/m0/s1.
What are the key properties of (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid?
(E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-amino-5-(3-fluorophenyl)-2-methylpent-4-enoic acid is sourced from PubChem (CID 135045602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).