4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid

C12H14BrNO4 — CID 107832772

IUPAC4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
SMILESCc1cc(Br)cc(C(=O)NCCC(O)C(=O)O)c1
InChIInChI=1S/C12H14BrNO4/c1-7-4-8(6-9(13)5-7)11(16)14-3-2-10(15)12(17)18/h4-6,10,15H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyNWLVNYHQTFFBNS-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.32
Rot. Bonds5

About 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid

4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid (PubChem CID 107832772) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
PubChem CID107832772
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid
SMILESCc1cc(Br)cc(C(=O)NCCC(O)C(=O)O)c1
InChIInChI=1S/C12H14BrNO4/c1-7-4-8(6-9(13)5-7)11(16)14-3-2-10(15)12(17)18/h4-6,10,15H,2-3H2,1H3,(H,14,16)(H,17,18)
InChIKeyNWLVNYHQTFFBNS-UHFFFAOYSA-N
XLogP1.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(3-hydroxybutyl)-5-methylbenzamide
CID 104852776
3-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxypropanoic acid
CID 104850828
3-bromo-5-methyl-N-[(3S)-3-[(R)-methylsulfinyl]butyl]benzamide
CID 99626131
3-bromo-5-methyl-N-[(3S)-3-[(S)-methylsulfinyl]butyl]benzamide
CID 99626128
3-bromo-N-butyl-5-methylbenzamide
CID 104851755
3-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoic acid
CID 104850752
3-bromo-N-(4-bromobutyl)-5-methylbenzamide
CID 106845608
3-bromo-5-methyl-N-octylbenzamide
CID 104852918
N-(3-amino-3-oxopropyl)-3-bromo-5-methylbenzamide
CID 104851935
3-bromo-N-[3-(diethylamino)propyl]-5-methylbenzamide
CID 104851807
(2S)-4-[(3,5-dichlorobenzoyl)amino]-2-hydroxybutanoic acid
CID 107834723
4-[(3,5-dimethoxybenzoyl)amino]-2-hydroxybutanoic acid
CID 107832382

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
The IUPAC name of 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid (CID 107832772) is 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid.
What is the SMILES notation for 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
The canonical SMILES for 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid is Cc1cc(Br)cc(C(=O)NCCC(O)C(=O)O)c1.
What is the InChIKey of 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
The InChIKey is NWLVNYHQTFFBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-4-8(6-9(13)5-7)11(16)14-3-2-10(15)12(17)18/h4-6,10,15H,2-3H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid?
4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methylbenzoyl)amino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107832772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).