(Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid

C11H13FN2O2 — CID 144678637

IUPAC(Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid
SMILESC/C(NCc1cccc(F)c1)=C(/N)C(=O)O
InChIInChI=1S/C11H13FN2O2/c1-7(10(13)11(15)16)14-6-8-3-2-4-9(12)5-8/h2-5,14H,6,13H2,1H3,(H,15,16)/b10-7-
InChIKeyJGPQVANSENGVHC-YFHOEESVSA-N
MW224.24 g/mol
LogP1.19
Rot. Bonds4

About (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid

(Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid (PubChem CID 144678637) has the molecular formula C11H13FN2O2 and a molecular weight of 224.24 g/mol. Its IUPAC name is (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid
PubChem CID144678637
Molecular FormulaC11H13FN2O2
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name(Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid
SMILESC/C(NCc1cccc(F)c1)=C(/N)C(=O)O
InChIInChI=1S/C11H13FN2O2/c1-7(10(13)11(15)16)14-6-8-3-2-4-9(12)5-8/h2-5,14H,6,13H2,1H3,(H,15,16)/b10-7-
InChIKeyJGPQVANSENGVHC-YFHOEESVSA-N
XLogP1.19
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.19
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 (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid (CID 144678637) is (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid is C/C(NCc1cccc(F)c1)=C(/N)C(=O)O.
What is the InChIKey of (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid?
The InChIKey is JGPQVANSENGVHC-YFHOEESVSA-N. The full InChI is InChI=1S/C11H13FN2O2/c1-7(10(13)11(15)16)14-6-8-3-2-4-9(12)5-8/h2-5,14H,6,13H2,1H3,(H,15,16)/b10-7-.
What are the key properties of (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid?
(Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid has a molecular weight of 224.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[(3-fluorophenyl)methylamino]but-2-enoic acid is sourced from PubChem (CID 144678637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).