4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid

C12H15BrN2O4 — CID 103157092

IUPAC4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1cc(N)cc(Br)c1)CC(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-19-10(5-11(16)17)6-15-12(18)7-2-8(13)4-9(14)3-7/h2-4,10H,5-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyBSOIWAIBSYKHBS-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.25
Rot. Bonds6

About 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid

4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid (PubChem CID 103157092) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
PubChem CID103157092
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)c1cc(N)cc(Br)c1)CC(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-19-10(5-11(16)17)6-15-12(18)7-2-8(13)4-9(14)3-7/h2-4,10H,5-6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyBSOIWAIBSYKHBS-UHFFFAOYSA-N
XLogP1.25
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-bromo-3-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152378
4-[(3-bromo-4-methylbenzoyl)amino]-3-methoxybutanoic acid
CID 103152922
4-[(4-bromo-3-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 103153043
4-(2-aminobutanoylamino)-3-methoxybutanoic acid
CID 103157192
4-[(5-bromo-2-iodobenzoyl)amino]-3-methoxybutanoic acid
CID 103153091
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060
4-[[2-(3-aminophenyl)acetyl]amino]-3-methoxybutanoic acid
CID 103156979
3-methoxy-4-[(3-methyl-5-nitrobenzoyl)amino]butanoic acid
CID 103152628
4-[(2-bromo-4-chlorobenzoyl)amino]-3-methoxybutanoic acid
CID 114024394
1-[[(3-amino-5-bromobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450660
3-methoxy-4-[(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 103153081
3-methoxy-4-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 103153355

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid (CID 103157092) is 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid is COC(CNC(=O)c1cc(N)cc(Br)c1)CC(=O)O.
What is the InChIKey of 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid?
The InChIKey is BSOIWAIBSYKHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-19-10(5-11(16)17)6-15-12(18)7-2-8(13)4-9(14)3-7/h2-4,10H,5-6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid?
4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-bromobenzoyl)amino]-3-methoxybutanoic acid is sourced from PubChem (CID 103157092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).