6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid

C14H17FN2O4 — CID 43447329

IUPAC6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O4/c15-11-7-5-10(6-8-11)9-16-14(21)17-12(18)3-1-2-4-13(19)20/h5-8H,1-4,9H2,(H,19,20)(H2,16,17,18,21)
InChIKeyHKQBWUGHDGVOCD-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.80
Rot. Bonds7

About 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid

6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid (PubChem CID 43447329) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
PubChem CID43447329
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C14H17FN2O4/c15-11-7-5-10(6-8-11)9-16-14(21)17-12(18)3-1-2-4-13(19)20/h5-8H,1-4,9H2,(H,19,20)(H2,16,17,18,21)
InChIKeyHKQBWUGHDGVOCD-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(benzylcarbamoylamino)-6-oxohexanoic acid
CID 43447266
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
CID 43447383
2-chloro-N-[(4-fluorophenyl)methylcarbamoyl]acetamide
CID 43146267
5-[(4-fluorophenyl)methylcarbamoylamino]hexanoic acid
CID 82846795
5-[(4-fluorophenyl)carbamoylamino]-5-oxopentanoic acid
CID 28931821
N-[(4-fluorophenyl)methyl]-5-hydroxypentanamide
CID 79199621
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]pentanamide
CID 110297766
3-[(4-fluorophenyl)methylamino]-3-oxopropanoic acid
CID 62230048
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
6-[[2-(4-fluorophenyl)acetyl]amino]hexanoic acid
CID 16793042
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid (CID 43447329) is 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid?
The InChIKey is HKQBWUGHDGVOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c15-11-7-5-10(6-8-11)9-16-14(21)17-12(18)3-1-2-4-13(19)20/h5-8H,1-4,9H2,(H,19,20)(H2,16,17,18,21).
What are the key properties of 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid?
6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid is sourced from PubChem (CID 43447329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).