3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

C13H16BrFN2O3 — CID 62851757

IUPAC3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3/c1-3-17(7-8(2)12(18)19)13(20)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRVMXBPJPAYLZFQ-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.16
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid

3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (PubChem CID 62851757) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
PubChem CID62851757
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFN2O3/c1-3-17(7-8(2)12(18)19)13(20)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyRVMXBPJPAYLZFQ-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
3-[(2-chloro-4-methylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852285
2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639550
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62853547
3-[ethyl-[(3-fluoro-5-methylphenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 79050237
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
3-[(5-chloro-2-methoxyphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62852461
3-[(4-bromo-3-chlorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107614607
N-(4-bromo-2-fluorophenyl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 2549434

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid (CID 62851757) is 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is RVMXBPJPAYLZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-3-17(7-8(2)12(18)19)13(20)16-11-5-4-9(14)6-10(11)15/h4-6,8H,3,7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid?
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62851757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).