2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid

C13H16BrFN2O3 — CID 79710519

IUPAC2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-13(2,11(18)19)17-12(20)16-7-8-4-9(14)6-10(15)5-8/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXDSAQCIOKQGBAS-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.64
Rot. Bonds5

About 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid

2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid (PubChem CID 79710519) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
PubChem CID79710519
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-3-13(2,11(18)19)17-12(20)16-7-8-4-9(14)6-10(15)5-8/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyXDSAQCIOKQGBAS-UHFFFAOYSA-N
XLogP2.64
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 102615305
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid
CID 79702744
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
2-[(4-bromophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 61196456
(2S)-2-amino-N-[(3-bromo-5-fluorophenyl)methyl]propanamide;hydrochloride
CID 119300582
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-[(2-ethylphenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 79800784
(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 122072906
tert-butyl N-[1-[(3-bromo-5-fluorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55979375
2-acetamido-N-[2-[(3-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 51124080

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid (CID 79710519) is 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)NCc1cc(F)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
The InChIKey is XDSAQCIOKQGBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-3-13(2,11(18)19)17-12(20)16-7-8-4-9(14)6-10(15)5-8/h4-6H,3,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid?
2-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid has a molecular weight of 347.18 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-[(3-bromo-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79710519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).