2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid

C13H16BrNO3 — CID 65219903

IUPAC2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8(2)10(13(17)18)7-15-12(16)9-5-3-4-6-11(9)14/h3-6,8,10H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZUIFVCOHVUJCGC-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.54
Rot. Bonds5

About 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid

2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65219903) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65219903
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid
SMILESCC(C)C(CNC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8(2)10(13(17)18)7-15-12(16)9-5-3-4-6-11(9)14/h3-6,8,10H,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyZUIFVCOHVUJCGC-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[[2-(difluoromethoxy)benzoyl]amino]methyl]-3-methylbutanoic acid
CID 65220322
2-[[(2,3-dimethylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65220216
2-bromo-N-[2-(dimethylamino)propyl]benzamide
CID 60748459
2-[[(3-chloro-2-methylbenzoyl)amino]methyl]-3-methylbutanoic acid
CID 107095969
2-bromo-N-(4-chloro-2-methylbutyl)benzamide
CID 114305988
methyl 3-[(2-bromobenzoyl)amino]-2-hydroxypropanoate
CID 103879318
2-bromo-N-(2-bromo-3-ethylpentyl)benzamide
CID 114168800
2-bromo-N-(2-hydroxy-3-phenylpropyl)benzamide
CID 56765281
2-[2-[(2-bromobenzoyl)amino]ethoxy]propanoic acid
CID 110495130
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
3-methyl-2-[[(3-methyl-2-nitrobenzoyl)amino]methyl]butanoic acid
CID 65220242
3-[[2-[(2-bromobenzoyl)amino]acetyl]amino]butanoic acid
CID 43360744

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid (CID 65219903) is 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid is CC(C)C(CNC(=O)c1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is ZUIFVCOHVUJCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(2)10(13(17)18)7-15-12(16)9-5-3-4-6-11(9)14/h3-6,8,10H,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid?
2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromobenzoyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65219903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).