3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid

C14H18BrFN2O3 — CID 65435226

IUPAC3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C14H18BrFN2O3/c1-14(2,3)18(7-6-12(19)20)13(21)17-9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYSGRRJVDEDOCHS-UHFFFAOYSA-N
MW361.21 g/mol
LogP3.70
Rot. Bonds4

About 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid

3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid (PubChem CID 65435226) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
PubChem CID65435226
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C14H18BrFN2O3/c1-14(2,3)18(7-6-12(19)20)13(21)17-9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,19,20)
InChIKeyYSGRRJVDEDOCHS-UHFFFAOYSA-N
XLogP3.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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

3-[tert-butyl-[(3-fluorophenyl)carbamoyl]amino]propanoic acid
CID 61030209
3-[tert-butyl-[(4-chlorophenyl)carbamoyl]amino]propanoic acid
CID 60828115
3-[tert-butyl-[(4-methylphenyl)carbamoyl]amino]propanoic acid
CID 60828619
2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid
CID 65437389
3-[tert-butyl-[(2-fluoro-4-methylphenyl)carbamoyl]amino]propanoic acid
CID 61200310
3-(4-bromo-3-fluoroanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821308
N-(4-bromo-3-fluorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 65436510
3-[tert-butyl-[(2-chloro-5-fluorophenyl)carbamoyl]amino]propanoic acid
CID 107529783
6-[(4-bromo-3-fluorophenyl)carbamoylamino]-6-oxohexanoic acid
CID 65435210
2-[(2-bromo-6-fluorophenyl)carbamoyl-tert-butylamino]acetic acid
CID 107601936
N-(4-bromo-3-fluorophenyl)cyclopropanecarboxamide
CID 65436838
N-(4-bromo-3-fluorophenyl)-4-methylpentanamide
CID 65437614

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid (CID 65435226) is 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)Nc1ccc(Br)c(F)c1.
What is the InChIKey of 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid?
The InChIKey is YSGRRJVDEDOCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-14(2,3)18(7-6-12(19)20)13(21)17-9-4-5-10(15)11(16)8-9/h4-5,8H,6-7H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid?
3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid has a molecular weight of 361.21 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3-fluorophenyl)carbamoyl-tert-butylamino]propanoic acid is sourced from PubChem (CID 65435226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).