2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid

C14H14FNO5 — CID 60657043

IUPAC2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C14H14FNO5/c15-10-4-2-1-3-9(10)5-7-12(17)16-11(14(20)21)6-8-13(18)19/h1-5,7,11H,6,8H2,(H,16,17)(H,18,19)(H,20,21)/b7-5+
InChIKeyGSPSSKILRRLNFA-FNORWQNLSA-N
MW295.27 g/mol
LogP1.27
Rot. Bonds7

About 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid

2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid (PubChem CID 60657043) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
PubChem CID60657043
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Name2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)/C=C/c1ccccc1F)C(=O)O
InChIInChI=1S/C14H14FNO5/c15-10-4-2-1-3-9(10)5-7-12(17)16-11(14(20)21)6-8-13(18)19/h1-5,7,11H,6,8H2,(H,16,17)(H,18,19)(H,20,21)/b7-5+
InChIKeyGSPSSKILRRLNFA-FNORWQNLSA-N
XLogP1.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 51.27
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

(2R)-5-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829734
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 43238672
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
(2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]pentanedioic acid
CID 115343564
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
4-[3-(2-methylphenyl)prop-2-enoylamino]pentanoic acid
CID 77020437

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid (CID 60657043) is 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)/C=C/c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
The InChIKey is GSPSSKILRRLNFA-FNORWQNLSA-N. The full InChI is InChI=1S/C14H14FNO5/c15-10-4-2-1-3-9(10)5-7-12(17)16-11(14(20)21)6-8-13(18)19/h1-5,7,11H,6,8H2,(H,16,17)(H,18,19)(H,20,21)/b7-5+.
What are the key properties of 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid?
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid has a molecular weight of 295.27 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanedioic acid is sourced from PubChem (CID 60657043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).