3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid

C13H16BrFN2O3 — CID 61196495

IUPAC3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-8(2)17(6-5-12(18)19)13(20)16-11-4-3-9(15)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFEUVDAFYSXHZMI-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.31
Rot. Bonds5

About 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid

3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid (PubChem CID 61196495) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
PubChem CID61196495
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFN2O3/c1-8(2)17(6-5-12(18)19)13(20)16-11-4-3-9(15)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyFEUVDAFYSXHZMI-UHFFFAOYSA-N
XLogP3.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-cyano-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82017138
4-[(4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61191254
3-[(5-bromo-4-fluoro-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 107593224
3-[(2-bromo-5-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 82766400
4-[(4-bromo-2-fluorophenyl)carbamoyl-propan-2-ylamino]butanoic acid
CID 61182804
3-[(2-bromo-5-fluorobenzoyl)-propan-2-ylamino]propanoic acid
CID 60832760
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
5-[(2-bromo-4-fluorophenyl)carbamoylamino]hexanoic acid
CID 82845882
2-[(4-fluoro-2-iodophenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 79766999
5-(2-bromo-4-fluoroanilino)-5-oxopentanoic acid
CID 43529761
3-amino-N-(2-bromo-4-fluorophenyl)-2-methylpropanamide
CID 62670318

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid (CID 61196495) is 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
The InChIKey is FEUVDAFYSXHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-8(2)17(6-5-12(18)19)13(20)16-11-4-3-9(15)7-10(11)14/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid?
3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-fluorophenyl)carbamoyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 61196495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).