(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate

C19H19BrNO3- — CID 6988208

IUPAC(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCc1ccc(C[C@@H](CC(=O)Nc2ccc(C)c(Br)c2)C(=O)[O-])cc1
InChIInChI=1S/C19H20BrNO3/c1-12-3-6-14(7-4-12)9-15(19(23)24)10-18(22)21-16-8-5-13(2)17(20)11-16/h3-8,11,15H,9-10H2,1-2H3,(H,21,22)(H,23,24)/p-1/t15-/m0/s1
InChIKeyKYXQUOHESDIJFD-HNNXBMFYSA-M
MW389.27 g/mol
LogP3.00
Rot. Bonds6

About (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate

(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate (PubChem CID 6988208) has the molecular formula C19H19BrNO3- and a molecular weight of 389.27 g/mol. Its IUPAC name is (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
PubChem CID6988208
Molecular FormulaC19H19BrNO3-
Molecular Weight389.27 g/mol
Exact Mass388.06
IUPAC Name(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
SMILESCc1ccc(C[C@@H](CC(=O)Nc2ccc(C)c(Br)c2)C(=O)[O-])cc1
InChIInChI=1S/C19H20BrNO3/c1-12-3-6-14(7-4-12)9-15(19(23)24)10-18(22)21-16-8-5-13(2)17(20)11-16/h3-8,11,15H,9-10H2,1-2H3,(H,21,22)(H,23,24)/p-1/t15-/m0/s1
InChIKeyKYXQUOHESDIJFD-HNNXBMFYSA-M
XLogP3.00
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate with MolForge

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Related Compounds

(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate
CID 6987661
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoate
CID 7787033
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
3-(aminomethyl)-N-(3-bromo-4-methylphenyl)pentanamide
CID 81079486
N'-(3-bromo-4-methylphenyl)-N-(4-ethylphenyl)oxamide
CID 108986891
N-(3-bromo-4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827490
sodium 4-[4-(acetamidomethyl)anilino]-2-benzyl-4-oxobutanoate
CID 166273938
3-amino-N-(3-bromo-4-methylphenyl)-3-sulfanylidenepropanamide
CID 63334451
N-(3-bromo-4-methylphenyl)-2-(4-cyanophenyl)acetamide
CID 62404550
N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112998503
2-(4-bromoanilino)-N-(3-bromo-4-methylphenyl)acetamide
CID 109008915

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate (CID 6988208) is (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate is Cc1ccc(C[C@@H](CC(=O)Nc2ccc(C)c(Br)c2)C(=O)[O-])cc1.
What is the InChIKey of (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
The InChIKey is KYXQUOHESDIJFD-HNNXBMFYSA-M. The full InChI is InChI=1S/C19H20BrNO3/c1-12-3-6-14(7-4-12)9-15(19(23)24)10-18(22)21-16-8-5-13(2)17(20)11-16/h3-8,11,15H,9-10H2,1-2H3,(H,21,22)(H,23,24)/p-1/t15-/m0/s1.
What are the key properties of (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate?
(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate has a molecular weight of 389.27 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 6988208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).