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

C12H14BrFN2O3 — CID 107629066

IUPAC2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-5-7(14)3-4-8(9)13/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTWDXWBJDOFQOTO-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.82
Rot. Bonds4

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

2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107629066) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107629066
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-5-7(14)3-4-8(9)13/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyTWDXWBJDOFQOTO-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.16
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 79009946
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
(2R)-2-[(4-bromo-2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107791986
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
(2S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]propanoic acid
CID 78967831
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 104724729

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 107629066) is 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)Nc1cc(F)ccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is TWDXWBJDOFQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-6(2)10(11(17)18)16-12(19)15-9-5-7(14)3-4-8(9)13/h3-6,10H,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.82, 4 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-methylbutanoic acid is sourced from PubChem (CID 107629066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).