4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

C12H14BrFN2O3 — CID 107628722

IUPAC4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1cc(F)ccc1Br)CC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7(4-11(17)18)6-15-12(19)16-10-5-8(14)2-3-9(10)13/h2-3,5,7H,4,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyDICZQWCUGMTSMG-UHFFFAOYSA-N
MW333.16 g/mol
LogP2.82
Rot. Bonds5

About 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid

4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 107628722) has the molecular formula C12H14BrFN2O3 and a molecular weight of 333.16 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID107628722
Molecular FormulaC12H14BrFN2O3
Molecular Weight333.16 g/mol
Exact Mass332.02
IUPAC Name4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(CNC(=O)Nc1cc(F)ccc1Br)CC(=O)O
InChIInChI=1S/C12H14BrFN2O3/c1-7(4-11(17)18)6-15-12(19)16-10-5-8(14)2-3-9(10)13/h2-3,5,7H,4,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyDICZQWCUGMTSMG-UHFFFAOYSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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

4-[(2-cyano-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 82016044
4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81064448
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 107629030
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
3-[(2-bromo-5-fluorophenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107628841
4-[(4-bromophenyl)carbamoylamino]-3-methylbutanoic acid
CID 81072595
1-(2-bromo-5-fluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 75379402
3-amino-N-(2-bromo-5-fluorophenyl)-2-methylpropanamide
CID 107625700
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
N-(2-bromo-5-fluorophenyl)-4-methoxy-3-methylbutanamide
CID 103753613

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid (CID 107628722) is 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is CC(CNC(=O)Nc1cc(F)ccc1Br)CC(=O)O.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is DICZQWCUGMTSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3/c1-7(4-11(17)18)6-15-12(19)16-10-5-8(14)2-3-9(10)13/h2-3,5,7H,4,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid?
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 333.16 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 107628722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).