2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid

C12H13BrClNO3 — CID 113402877

IUPAC2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cccc(Br)c1Cl)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-3-12(2,11(17)18)15-10(16)7-5-4-6-8(13)9(7)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMPBODKCVVVKQNX-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.09
Rot. Bonds4

About 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid

2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid (PubChem CID 113402877) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
PubChem CID113402877
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1cccc(Br)c1Cl)C(=O)O
InChIInChI=1S/C12H13BrClNO3/c1-3-12(2,11(17)18)15-10(16)7-5-4-6-8(13)9(7)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyMPBODKCVVVKQNX-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 79792649
3-bromo-2-chloro-N-(2,2-dimethylbutyl)benzamide
CID 103461936
2-methyl-2-(naphthalene-1-carbonylamino)butanoic acid
CID 79792523
2-[(4-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid
CID 79793235
methyl (2R)-2-[(2-bromobenzoyl)amino]-2-methylbutanoate
CID 94797947
2-[(5-chloro-2-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 79792917
2-[(1-bromonaphthalene-2-carbonyl)amino]-2-methylbutanoic acid
CID 174546235
2-[(4-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79793336
3-bromo-2-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzamide
CID 113363834
3-bromo-2-chloro-N-(2-hydroxy-2-methylpentyl)benzamide
CID 113363841
2-methyl-2-[(2-methylquinoline-8-carbonyl)amino]butanoic acid
CID 120518528
2-[[2-(2-aminoethyl)benzoyl]amino]-2-methylbutanoic acid
CID 79797957

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid (CID 113402877) is 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1cccc(Br)c1Cl)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is MPBODKCVVVKQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c1-3-12(2,11(17)18)15-10(16)7-5-4-6-8(13)9(7)14/h4-6H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid?
2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 334.60 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-chlorobenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 113402877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).