2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H15BrClNO3 — CID 43805447

IUPAC2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-13(2,3)10(12(18)19)16-11(17)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19)
InChIKeyGTDHBNFVTFRDLN-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.33
Rot. Bonds3

About 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid

2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 43805447) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID43805447
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Name2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(Br)cc1Cl)C(=O)O
InChIInChI=1S/C13H15BrClNO3/c1-13(2,3)10(12(18)19)16-11(17)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19)
InChIKeyGTDHBNFVTFRDLN-UHFFFAOYSA-N
XLogP3.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107729323
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
(2R)-2-[(2,4-dichloro-5-fluorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926607
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16773416
(2S)-2-[(4-bromo-2-chlorobenzoyl)amino]-3-methylpentanoic acid
CID 61172061
4-bromo-2-chloro-N-(1-hydroxypropan-2-yl)benzamide
CID 43805745
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2S)-2-[(2,3-dichlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61145041
4-bromo-2-chloro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859840

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 43805447) is 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1ccc(Br)cc1Cl)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is GTDHBNFVTFRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-13(2,3)10(12(18)19)16-11(17)8-5-4-7(14)6-9(8)15/h4-6,10H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid?
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 348.62 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43805447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).