2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid

C14H18BrNO3 — CID 107981503

IUPAC2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid
SMILESCc1cccc(C(=O)N(CC(=O)O)C(C)(C)C)c1Br
InChIInChI=1S/C14H18BrNO3/c1-9-6-5-7-10(12(9)15)13(19)16(8-11(17)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyTYEHNAYEXCNDET-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.08
Rot. Bonds3

About 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid

2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid (PubChem CID 107981503) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid
PubChem CID107981503
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid
SMILESCc1cccc(C(=O)N(CC(=O)O)C(C)(C)C)c1Br
InChIInChI=1S/C14H18BrNO3/c1-9-6-5-7-10(12(9)15)13(19)16(8-11(17)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,17,18)
InChIKeyTYEHNAYEXCNDET-UHFFFAOYSA-N
XLogP3.08
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
2-[tert-butyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 79264889
2-[tert-butyl-(2-hydroxy-3-methoxybenzoyl)amino]acetic acid
CID 79266531
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60826033
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
2-bromo-N-cyclopropyl-3-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 103857135
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
2-bromo-N-(1-bromopropan-2-yl)-N,3-dimethylbenzamide
CID 107984024
2-[tert-butyl-(5-methyl-1H-pyrazole-4-carbonyl)amino]acetic acid
CID 79266093
2-[tert-butyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 79266405
ethyl 2-[(2-bromo-3-methylbenzoyl)amino]acetate
CID 103853398

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid?
The IUPAC name of 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid (CID 107981503) is 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid?
The canonical SMILES for 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid is Cc1cccc(C(=O)N(CC(=O)O)C(C)(C)C)c1Br.
What is the InChIKey of 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid?
The InChIKey is TYEHNAYEXCNDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-6-5-7-10(12(9)15)13(19)16(8-11(17)18)14(2,3)4/h5-7H,8H2,1-4H3,(H,17,18).
What are the key properties of 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid?
2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid has a molecular weight of 328.21 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3-methylbenzoyl)-tert-butylamino]acetic acid is sourced from PubChem (CID 107981503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).