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

C11H14FN3O2 — CID 144678633

IUPAC(Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid
SMILESC/C(=C(/N)C(=O)O)N(N)Cc1ccccc1F
InChIInChI=1S/C11H14FN3O2/c1-7(10(13)11(16)17)15(14)6-8-4-2-3-5-9(8)12/h2-5H,6,13-14H2,1H3,(H,16,17)/b10-7-
InChIKeyCGQJXYZSYMIZDZ-YFHOEESVSA-N
MW239.25 g/mol
LogP0.78
Rot. Bonds4

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

(Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid (PubChem CID 144678633) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid
PubChem CID144678633
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name(Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid
SMILESC/C(=C(/N)C(=O)O)N(N)Cc1ccccc1F
InChIInChI=1S/C11H14FN3O2/c1-7(10(13)11(16)17)15(14)6-8-4-2-3-5-9(8)12/h2-5H,6,13-14H2,1H3,(H,16,17)/b10-7-
InChIKeyCGQJXYZSYMIZDZ-YFHOEESVSA-N
XLogP0.78
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid?
The IUPAC name of (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid (CID 144678633) is (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid is C/C(=C(/N)C(=O)O)N(N)Cc1ccccc1F.
What is the InChIKey of (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid?
The InChIKey is CGQJXYZSYMIZDZ-YFHOEESVSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-7(10(13)11(16)17)15(14)6-8-4-2-3-5-9(8)12/h2-5H,6,13-14H2,1H3,(H,16,17)/b10-7-.
What are the key properties of (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid?
(Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid has a molecular weight of 239.25 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[amino-[(2-fluorophenyl)methyl]amino]but-2-enoic acid is sourced from PubChem (CID 144678633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).