4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid

C13H15FN2O4 — CID 122093225

IUPAC4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC(=O)c1cc(NC(=O)NCCCC(=O)O)ccc1F
InChIInChI=1S/C13H15FN2O4/c1-8(17)10-7-9(4-5-11(10)14)16-13(20)15-6-2-3-12(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyCMEQUTODQBWPNI-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.01
Rot. Bonds6

About 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid

4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid (PubChem CID 122093225) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
PubChem CID122093225
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid
SMILESCC(=O)c1cc(NC(=O)NCCCC(=O)O)ccc1F
InChIInChI=1S/C13H15FN2O4/c1-8(17)10-7-9(4-5-11(10)14)16-13(20)15-6-2-3-12(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)(H2,15,16,20)
InChIKeyCMEQUTODQBWPNI-UHFFFAOYSA-N
XLogP2.01
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.01
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

15-[(3,4-difluorophenyl)carbamoylamino]pentadecanoic acid
CID 148926172
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
4-[(4-acetylphenyl)carbamoylamino]butanoic acid
CID 28511845
5-(3-aminopropylcarbamoylamino)-2-fluorobenzoic acid
CID 62273492
7-[(4-chloro-3-fluorophenyl)carbamoylamino]heptanoic acid
CID 61468600
6-[(4-chloro-3-fluorophenyl)carbamoylamino]hexanoic acid
CID 61468358
6-[(3,4-dimethylphenyl)carbamoylamino]hexanoic acid
CID 61190966
4-[[4-acetamido-2-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 122075194
7-[(4-fluorophenyl)carbamoylamino]heptanoic acid
CID 24689965
3-[(4-ethyl-3-fluorophenyl)carbamoylamino]propanoic acid
CID 122087500
2-fluoro-5-(propylcarbamoylamino)benzamide
CID 47203145
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid (CID 122093225) is 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid is CC(=O)c1cc(NC(=O)NCCCC(=O)O)ccc1F.
What is the InChIKey of 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid?
The InChIKey is CMEQUTODQBWPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-8(17)10-7-9(4-5-11(10)14)16-13(20)15-6-2-3-12(18)19/h4-5,7H,2-3,6H2,1H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid?
4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid has a molecular weight of 282.27 g/mol, XLogP of 2.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-4-fluorophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122093225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).