3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid

C13H16BrNO4 — CID 107729348

IUPAC3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO4/c1-3-15(7-8(2)13(18)19)12(17)10-6-9(14)4-5-11(10)16/h4-6,8,16H,3,7H2,1-2H3,(H,18,19)
InChIKeyGMFWJAGCYOLJOQ-UHFFFAOYSA-N
MW330.18 g/mol
LogP2.34
Rot. Bonds5

About 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid

3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 107729348) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID107729348
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1cc(Br)ccc1O
InChIInChI=1S/C13H16BrNO4/c1-3-15(7-8(2)13(18)19)12(17)10-6-9(14)4-5-11(10)16/h4-6,8,16H,3,7H2,1-2H3,(H,18,19)
InChIKeyGMFWJAGCYOLJOQ-UHFFFAOYSA-N
XLogP2.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-hydroxybenzoyl)-ethylamino]acetic acid
CID 107729311
5-bromo-N,N-diethyl-2-hydroxybenzamide;N-ethylethanamine
CID 157374545
5-bromo-N-ethyl-2-hydroxy-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 47100210
5-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-hydroxybenzamide
CID 103280942
4-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 107729441
3-[(2,4-dibromophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851774
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
3-[3-(3-bromophenyl)propanoyl-ethylamino]-2-methylpropanoic acid
CID 62825779
3-[(5-chloro-2-iodobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 103790952
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2,4-dibromo-N-ethylbenzamide
CID 107940516
3-[(4-bromo-2-fluorophenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 62851757
5-bromo-2-hydroxy-N-(2-methylbutyl)benzamide
CID 107729737

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid (CID 107729348) is 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1cc(Br)ccc1O.
What is the InChIKey of 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is GMFWJAGCYOLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-3-15(7-8(2)13(18)19)12(17)10-6-9(14)4-5-11(10)16/h4-6,8,16H,3,7H2,1-2H3,(H,18,19).
What are the key properties of 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid?
3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 330.18 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-hydroxybenzoyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107729348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).