4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid

C14H18BrFN2O3 — CID 122007860

IUPAC4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCC(Cc1cc(Br)ccc1F)NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H18BrFN2O3/c1-9(7-10-8-11(15)4-5-12(10)16)18-14(21)17-6-2-3-13(19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyIQISLOWRFIPOCB-UHFFFAOYSA-N
MW361.21 g/mol
LogP2.68
Rot. Bonds7

About 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid

4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid (PubChem CID 122007860) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid
PubChem CID122007860
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid
SMILESCC(Cc1cc(Br)ccc1F)NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H18BrFN2O3/c1-9(7-10-8-11(15)4-5-12(10)16)18-14(21)17-6-2-3-13(19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyIQISLOWRFIPOCB-UHFFFAOYSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.68
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

4-[1-(2-bromophenyl)propan-2-ylcarbamoylamino]butanoic acid
CID 122006510
4-[1-[2-(trifluoromethyl)phenyl]propan-2-ylcarbamoylamino]butanoic acid
CID 122009480
4-[(4-hydroxy-4-phenylbutan-2-yl)carbamoylamino]butanoic acid
CID 122022223
4-(5-bromo-2-fluorophenyl)-3-methylbutan-2-one
CID 60996788
3-[[(5-bromo-2-fluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019134
4-(pentan-2-ylcarbamoylamino)butanoic acid
CID 61181859
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092009
3-[(5-bromo-2-fluorophenyl)methylsulfanyl]butanoic acid
CID 66136471
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]propanoic acid
CID 115005644
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749

Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid?
The IUPAC name of 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid (CID 122007860) is 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid is CC(Cc1cc(Br)ccc1F)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid?
The InChIKey is IQISLOWRFIPOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-9(7-10-8-11(15)4-5-12(10)16)18-14(21)17-6-2-3-13(19)20/h4-5,8-9H,2-3,6-7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid?
4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid has a molecular weight of 361.21 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-bromo-2-fluorophenyl)propan-2-ylcarbamoylamino]butanoic acid is sourced from PubChem (CID 122007860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).