(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid

C13H16BrNO3 — CID 61143086

IUPAC(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)10(12(17)18)15-11(16)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyWPFRFGGLKMYZNK-SNVBAGLBSA-N
MW314.18 g/mol
LogP2.68
Rot. Bonds3

About (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid

(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 61143086) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID61143086
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)[C@H](NC(=O)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-13(2,3)10(12(17)18)15-11(16)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyWPFRFGGLKMYZNK-SNVBAGLBSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-(3,3-dimethylbutan-2-yl)benzamide
CID 3434311
2-[(3-iodobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43467790
3-bromo-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 63523704
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(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-[[3-(difluoromethoxy)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926956
(2S)-2-[(4-amino-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61161701
(2S)-2-[(4-bromo-3-nitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144118

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid (CID 61143086) is (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid is CC(C)(C)[C@H](NC(=O)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is WPFRFGGLKMYZNK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-13(2,3)10(12(17)18)15-11(16)8-5-4-6-9(14)7-8/h4-7,10H,1-3H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid?
(2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromobenzoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 61143086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).