2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid

C13H13FN2O4 — CID 43387528

IUPAC2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O4/c14-10-4-1-9(2-5-10)3-6-11(17)15-7-12(18)16-8-13(19)20/h1-6H,7-8H2,(H,15,17)(H,16,18)(H,19,20)/b6-3+
InChIKeyKVMVQOPTKJLAHL-ZZXKWVIFSA-N
MW280.26 g/mol
LogP0.16
Rot. Bonds6

About 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid (PubChem CID 43387528) has the molecular formula C13H13FN2O4 and a molecular weight of 280.26 g/mol. Its IUPAC name is 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
PubChem CID43387528
Molecular FormulaC13H13FN2O4
Molecular Weight280.26 g/mol
Exact Mass280.09
IUPAC Name2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H13FN2O4/c14-10-4-1-9(2-5-10)3-6-11(17)15-7-12(18)16-8-13(19)20/h1-6H,7-8H2,(H,15,17)(H,16,18)(H,19,20)/b6-3+
InChIKeyKVMVQOPTKJLAHL-ZZXKWVIFSA-N
XLogP0.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 60546571
(E)-3-(4-fluorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299970
3-(4-fluorophenyl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]prop-2-enamide
CID 4845144
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetic acid
CID 43239068
(E)-3-(4-fluorophenyl)-N-prop-2-enylprop-2-enamide
CID 6143200
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763
(E)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 771161
2-[[2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43465441
4-[[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 17171986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid (CID 43387528) is 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The InChIKey is KVMVQOPTKJLAHL-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13FN2O4/c14-10-4-1-9(2-5-10)3-6-11(17)15-7-12(18)16-8-13(19)20/h1-6H,7-8H2,(H,15,17)(H,16,18)(H,19,20)/b6-3+.
What are the key properties of 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid has a molecular weight of 280.26 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43387528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).