2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid

C12H13BrClNO3 — CID 107938080

IUPAC2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-2-7(12(17)18)6-15-11(16)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNNUMJTKBCACVEC-UHFFFAOYSA-N
MW334.60 g/mol
LogP2.94
Rot. Bonds5

About 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid

2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid (PubChem CID 107938080) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
PubChem CID107938080
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid
SMILESCCC(CNC(=O)c1cc(Cl)cc(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-2-7(12(17)18)6-15-11(16)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyNNUMJTKBCACVEC-UHFFFAOYSA-N
XLogP2.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-5-chloro-N-[(2S)-2-hydroxypropyl]benzamide
CID 103884654
3-bromo-5-chloro-N-(3-ethyl-2-hydroxypentyl)benzamide
CID 103827221
5-[(3-bromo-5-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 107938301
3-bromo-5-chloro-N-(2,3-dimethylbutyl)benzamide
CID 107952489
2-[[(4-amino-3,5-dichlorobenzoyl)amino]methyl]butanoic acid
CID 82833378
3-bromo-5-chloro-N-[2-(diethylamino)propyl]benzamide
CID 110620419
3-bromo-5-chloro-N-(2-phenylpropyl)benzamide
CID 107951717
3-bromo-5-chloro-N-(2-methyl-3-methylsulfanylpropyl)benzamide
CID 103826959
3-bromo-5-chloro-N-(2-chloro-3-methoxypropyl)benzamide
CID 107941141
6-[(3-bromo-5-chlorobenzoyl)amino]-4-ethylhexanoic acid
CID 107938039
6-[(3-bromo-5-chlorobenzoyl)amino]-4-methylhexanoic acid
CID 107938037
3-[(3-bromo-5-chlorobenzoyl)amino]pentanoic acid
CID 107938291

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid?
The IUPAC name of 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid (CID 107938080) is 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid is CCC(CNC(=O)c1cc(Cl)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid?
The InChIKey is NNUMJTKBCACVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-2-7(12(17)18)6-15-11(16)8-3-9(13)5-10(14)4-8/h3-5,7H,2,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid?
2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid has a molecular weight of 334.60 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-bromo-5-chlorobenzoyl)amino]methyl]butanoic acid is sourced from PubChem (CID 107938080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).