3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid

C11H12BrNO4 — CID 104850828

IUPAC3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1cc(Br)cc(C(=O)NCC(O)C(=O)O)c1
InChIInChI=1S/C11H12BrNO4/c1-6-2-7(4-8(12)3-6)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyDVTJRFYHVMVRAU-UHFFFAOYSA-N
MW302.12 g/mol
LogP0.93
Rot. Bonds4

About 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid

3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid (PubChem CID 104850828) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
PubChem CID104850828
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
SMILESCc1cc(Br)cc(C(=O)NCC(O)C(=O)O)c1
InChIInChI=1S/C11H12BrNO4/c1-6-2-7(4-8(12)3-6)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17)
InChIKeyDVTJRFYHVMVRAU-UHFFFAOYSA-N
XLogP0.93
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dimethylbenzoyl)amino]-2-hydroxypropanoic acid
CID 66165173
4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
CID 107832772
3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
CID 104850752
3-bromo-5-methyl-N-(3-methyl-2-propan-2-ylbutyl)benzamide
CID 102906385
N-(2-aminobutyl)-3-bromo-5-methylbenzamide
CID 115999631
3-bromo-5-methyl-N-(2,3,3-trimethylbutyl)benzamide
CID 104852960
3-bromo-N-(3-hydroxybutyl)-5-methylbenzamide
CID 104852776
3-[(4-bromo-3,5-dimethoxybenzoyl)amino]-2-hydroxypropanoic acid
CID 66167441
3-bromo-5-methyl-N-(2-oxopropyl)benzamide
CID 104851607
3,5-dibromo-N-[(2S)-2-hydroxypropyl]benzamide
CID 103909431
3-[(3,5-dihydroxybenzoyl)amino]-2-hydroxypropanoic acid
CID 107702673
3-bromo-N-butyl-5-methylbenzamide
CID 104851755

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid (CID 104850828) is 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid is Cc1cc(Br)cc(C(=O)NCC(O)C(=O)O)c1.
What is the InChIKey of 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid?
The InChIKey is DVTJRFYHVMVRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-6-2-7(4-8(12)3-6)10(15)13-5-9(14)11(16)17/h2-4,9,14H,5H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid?
3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid has a molecular weight of 302.12 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 104850828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).