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

C13H16BrNO4 — CID 114103388

IUPAC2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(Br)c(O)c1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)10(12(18)19)15-11(17)7-4-5-8(14)9(16)6-7/h4-6,10,16H,1-3H3,(H,15,17)(H,18,19)
InChIKeyFVIFMYRUAMVXRP-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.38
Rot. Bonds3

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

2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 114103388) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID114103388
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1ccc(Br)c(O)c1)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)10(12(18)19)15-11(17)7-4-5-8(14)9(16)6-7/h4-6,10,16H,1-3H3,(H,15,17)(H,18,19)
InChIKeyFVIFMYRUAMVXRP-UHFFFAOYSA-N
XLogP2.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107729323
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
(2R)-2-[(3,4-dimethoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926824
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
4-bromo-3-hydroxy-N-[(2R)-5-methylhexan-2-yl]benzamide
CID 97239157
3,3-dimethyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)butanoic acid
CID 43467734
(2R)-3,3-dimethyl-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 94881678

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid (CID 114103388) is 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1ccc(Br)c(O)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is FVIFMYRUAMVXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)10(12(18)19)15-11(17)7-4-5-8(14)9(16)6-7/h4-6,10,16H,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.38, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 114103388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).