4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid

C14H18BrFN2O3 — CID 61182804

IUPAC4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H18BrFN2O3/c1-9(2)18(7-3-4-13(19)20)14(21)17-12-6-5-10(15)8-11(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNETYHMSGYAPLGH-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.70
Rot. Bonds6

About 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid

4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 61182804) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
PubChem CID61182804
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C14H18BrFN2O3/c1-9(2)18(7-3-4-13(19)20)14(21)17-12-6-5-10(15)8-11(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyNETYHMSGYAPLGH-UHFFFAOYSA-N
XLogP3.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61196495
4-[(3-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 107627216
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224
4-[(2,3-dimethylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61200589
2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639550
4-[(4-chlorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 60827606
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
N-(4-bromo-2-fluorophenyl)-3-[3-hydroxybutyl(methyl)amino]propanamide
CID 111488616

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid (CID 61182804) is 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is NETYHMSGYAPLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-9(2)18(7-3-4-13(19)20)14(21)17-12-6-5-10(15)8-11(12)16/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid?
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 361.21 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 61182804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).