2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

C13H16BrFN2O3 — CID 107629069

IUPAC2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-6-7(15)4-5-8(9)14/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyGYXPKHLDJOCYRX-UHFFFAOYSA-N
MW347.18 g/mol
LogP3.21
Rot. Bonds3

About 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid

2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 107629069) has the molecular formula C13H16BrFN2O3 and a molecular weight of 347.18 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
PubChem CID107629069
Molecular FormulaC13H16BrFN2O3
Molecular Weight347.18 g/mol
Exact Mass346.03
IUPAC Name2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C13H16BrFN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-6-7(15)4-5-8(9)14/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20)
InChIKeyGYXPKHLDJOCYRX-UHFFFAOYSA-N
XLogP3.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
N-(2-bromo-5-fluorophenyl)-2,2-difluoropropanamide
CID 130674064

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid (CID 107629069) is 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
The InChIKey is GYXPKHLDJOCYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3/c1-13(2,3)10(11(18)19)17-12(20)16-9-6-7(15)4-5-8(9)14/h4-6,10H,1-3H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid?
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 347.18 g/mol, XLogP of 3.21, 3 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)carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107629069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).