4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid

C13H16BrNO4 — CID 103152922

IUPAC4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccc(C)c(Br)c1)CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8-3-4-9(5-11(8)14)13(18)15-7-10(19-2)6-12(16)17/h3-5,10H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyNIOQRFBWDNSCSK-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.98
Rot. Bonds6

About 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid

4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103152922) has the molecular formula C13H16BrNO4 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103152922
Molecular FormulaC13H16BrNO4
Molecular Weight330.18 g/mol
Exact Mass329.03
IUPAC Name4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1ccc(C)c(Br)c1)CC(=O)O
InChIInChI=1S/C13H16BrNO4/c1-8-3-4-9(5-11(8)14)13(18)15-7-10(19-2)6-12(16)17/h3-5,10H,6-7H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyNIOQRFBWDNSCSK-UHFFFAOYSA-N
XLogP1.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 103153043
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103157092
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 103153355
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
3-bromo-N-(2-bromo-4-methylpentyl)-4-methylbenzamide
CID 107157706
3-methoxy-4-[(3-methylfuran-2-carbonyl)amino]butanoic acid
CID 103152988
3-methoxy-4-[[2-(3-methoxy-4-methylphenyl)acetyl]amino]butanoic acid
CID 103153347
3-methoxy-4-[(2-oxo-1,3-dihydroindole-6-carbonyl)amino]butanoic acid
CID 103152957
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
CID 79466673

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid (CID 103152922) is 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1ccc(C)c(Br)c1)CC(=O)O.
What is the InChIKey of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is NIOQRFBWDNSCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4/c1-8-3-4-9(5-11(8)14)13(18)15-7-10(19-2)6-12(16)17/h3-5,10H,6-7H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid?
4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 330.18 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103152922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).