(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid

C13H16BrNO4 — CID 107729323

IUPAC(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)10(12(18)19)15-11(17)8-6-7(14)4-5-9(8)16/h4-6,10,16H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyWQSQRDBQIVZTOY-SNVBAGLBSA-N
MW330.18 g/mol
LogP2.38
Rot. Bonds3

About (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 107729323) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID107729323
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cc(Br)ccc1O)C(=O)O
InChIInChI=1S/C13H16BrNO4/c1-13(2,3)10(12(18)19)15-11(17)8-6-7(14)4-5-9(8)16/h4-6,10,16H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1
InChIKeyWQSQRDBQIVZTOY-SNVBAGLBSA-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

(2S)-2-[(4-bromo-2-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144938
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
(2R)-2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103357
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 93054963
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61143086
(2R)-2-[(5-bromo-2-hydroxybenzoyl)amino]pentanoic acid
CID 107729511
5-bromo-2-hydroxy-N-(3-oxobutan-2-yl)benzamide
CID 107729642
5-bromo-2-hydroxy-N-pentan-3-ylbenzamide
CID 103600405
2-[(5-bromo-2-hydroxybenzoyl)amino]hexanoic acid
CID 107729294
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
5-bromo-2-hydroxy-N-(1-phenylpropan-2-yl)benzamide
CID 107729749

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid (CID 107729323) is (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cc(Br)ccc1O)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is WQSQRDBQIVZTOY-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-13(2,3)10(12(18)19)15-11(17)8-6-7(14)4-5-9(8)16/h4-6,10,16H,1-3H3,(H,15,17)(H,18,19)/t10-/m1/s1.
What are the key properties of (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(5-bromo-2-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 (2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107729323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).