6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid

C15H19FN2O3 — CID 108907989

IUPAC6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)N/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3/c16-13-7-5-12(6-8-13)9-11-18-15(21)17-10-3-1-2-4-14(19)20/h5-9,11H,1-4,10H2,(H,19,20)(H2,17,18,21)/b11-9+
InChIKeyVBYQBCBOZHFKHC-PKNBQFBNSA-N
MW294.33 g/mol
LogP2.74
Rot. Bonds8

About 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid

6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid (PubChem CID 108907989) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid
PubChem CID108907989
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)N/C=C/c1ccc(F)cc1
InChIInChI=1S/C15H19FN2O3/c16-13-7-5-12(6-8-13)9-11-18-15(21)17-10-3-1-2-4-14(19)20/h5-9,11H,1-4,10H2,(H,19,20)(H2,17,18,21)/b11-9+
InChIKeyVBYQBCBOZHFKHC-PKNBQFBNSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-{[2-(4-fluorophenyl)ethyl]carbamoyl}-L-phenylalanine
CID 1996541
N-{[2-(2-fluorophenyl)ethyl]carbamoyl}-L-phenylalanine
CID 7529328
N-{[2-(2-fluorophenyl)ethyl]carbamoyl}-L-leucine
CID 2014942
(2S,3R)-2-(3-(4-fluorophenethyl)ureido)-3-methylpentanoic acid
CID 17574773
2-[2-(4-Fluorophenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4692722
6-[(2,2-Difluoro-2-phenylethyl)amino]-6-oxohexanoic acid
CID 19082135
2-(Carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 21529824
2-[(Benzylcarbamoylamino)methyl]-3,3,4,4,5,5,6,6,6-nonafluorohexanoic acid
CID 23326921
6-[(4-Fluorophenyl)methylamino]-6-oxohexanoic acid
CID 43529602
6-[(2-Fluorophenyl)methylamino]-6-oxohexanoic acid
CID 43529632
4-[(2,3-Difluorophenyl)methylcarbamoyl-methylamino]hexanoic acid
CID 68411382
5-[[2-(3,5-Difluorophenyl)acetyl]amino]pent-4-enoic acid
CID 69710196

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid?
The IUPAC name of 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid (CID 108907989) is 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid?
The canonical SMILES for 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)N/C=C/c1ccc(F)cc1.
What is the InChIKey of 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid?
The InChIKey is VBYQBCBOZHFKHC-PKNBQFBNSA-N. The full InChI is InChI=1S/C15H19FN2O3/c16-13-7-5-12(6-8-13)9-11-18-15(21)17-10-3-1-2-4-14(19)20/h5-9,11H,1-4,10H2,(H,19,20)(H2,17,18,21)/b11-9+.
What are the key properties of 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid?
6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-2-(4-fluorophenyl)ethenyl]carbamoylamino]hexanoic acid is sourced from PubChem (CID 108907989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).