3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid

C11H12BrClN2O4 — CID 64895692

IUPAC3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1c(Br)cc(Cl)cc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H12BrClN2O4/c1-19-10-6(12)2-5(13)3-8(10)15-11(18)7(14)4-9(16)17/h2-3,7H,4,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyBYRHVYMRAJLILO-UHFFFAOYSA-N
MW351.58 g/mol
LogP1.85
Rot. Bonds5

About 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid

3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid (PubChem CID 64895692) has the molecular formula C11H12BrClN2O4 and a molecular weight of 351.58 g/mol. Its IUPAC name is 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid
PubChem CID64895692
Molecular FormulaC11H12BrClN2O4
Molecular Weight351.58 g/mol
Exact Mass349.97
IUPAC Name3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1c(Br)cc(Cl)cc1NC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H12BrClN2O4/c1-19-10-6(12)2-5(13)3-8(10)15-11(18)7(14)4-9(16)17/h2-3,7H,4,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyBYRHVYMRAJLILO-UHFFFAOYSA-N
XLogP1.85
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.58
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(3-bromo-5-chloro-2-methoxyphenyl)-3,3-dimethylbutanamide
CID 61180758
2-amino-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]butanediamide
CID 60847638
3-amino-4-(5-chloro-2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 64894323
N-(3-bromo-5-chloro-2-methoxyphenyl)-2-(methylamino)acetamide
CID 43704379
4-[(2-amino-3-carboxypropanoyl)amino]-5-chloro-2-methoxybenzoic acid
CID 64896328
3-amino-4-(4,5-dimethoxy-2-methylanilino)-4-oxobutanoic acid
CID 64895496
N-(3-bromo-5-chloro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604492
3-bromo-N-(3-bromo-5-chloro-2-methoxyphenyl)-5-chlorobenzamide
CID 107951917
2-amino-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-3,3-dimethylbutanamide
CID 76887594
3-amino-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]butanamide
CID 60836516
3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
CID 64895277
2-bromo-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]propanamide
CID 107903695

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid (CID 64895692) is 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid is COc1c(Br)cc(Cl)cc1NC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is BYRHVYMRAJLILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2O4/c1-19-10-6(12)2-5(13)3-8(10)15-11(18)7(14)4-9(16)17/h2-3,7H,4,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid?
3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 351.58 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-bromo-5-chloro-2-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 64895692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).