2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid

C14H16BrFN2O3 — CID 43101313

IUPAC2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)NCc1cc(F)ccc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C14H16BrFN2O3/c1-14(12(19)20,9-2-3-9)18-13(21)17-7-8-6-10(16)4-5-11(8)15/h4-6,9H,2-3,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyYYKZYVCKKAMCCT-UHFFFAOYSA-N
MW359.20 g/mol
LogP2.64
Rot. Bonds5

About 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid

2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid (PubChem CID 43101313) has the molecular formula C14H16BrFN2O3 and a molecular weight of 359.20 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid
PubChem CID43101313
Molecular FormulaC14H16BrFN2O3
Molecular Weight359.20 g/mol
Exact Mass358.03
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid
SMILESCC(NC(=O)NCc1cc(F)ccc1Br)(C(=O)O)C1CC1
InChIInChI=1S/C14H16BrFN2O3/c1-14(12(19)20,9-2-3-9)18-13(21)17-7-8-6-10(16)4-5-11(8)15/h4-6,9H,2-3,7H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyYYKZYVCKKAMCCT-UHFFFAOYSA-N
XLogP2.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclopropyl-2-[(2,3-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 43658790
2-[(2-bromo-4-fluorobenzoyl)amino]-2-cyclopropylpropanoic acid
CID 43163063
2-cyclopropyl-2-[2-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 61201728
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234
1-[2-[(2-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 61016742
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
2-cyclopropyl-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]propanoic acid
CID 43360385

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid (CID 43101313) is 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid is CC(NC(=O)NCc1cc(F)ccc1Br)(C(=O)O)C1CC1.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid?
The InChIKey is YYKZYVCKKAMCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O3/c1-14(12(19)20,9-2-3-9)18-13(21)17-7-8-6-10(16)4-5-11(8)15/h4-6,9H,2-3,7H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid?
2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid has a molecular weight of 359.20 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylcarbamoylamino]-2-cyclopropylpropanoic acid is sourced from PubChem (CID 43101313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).