(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate

C20H21BrNO3- — CID 6987661

IUPAC(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate
SMILESCc1cc(C)cc(C[C@@H](CC(=O)[O-])C(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C20H22BrNO3/c1-12-6-13(2)8-15(7-12)9-16(10-19(23)24)20(25)22-17-5-4-14(3)18(21)11-17/h4-8,11,16H,9-10H2,1-3H3,(H,22,25)(H,23,24)/p-1/t16-/m0/s1
InChIKeyHLOKLEFBNPCIPD-INIZCTEOSA-M
MW403.30 g/mol
LogP3.31
Rot. Bonds6

About (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate

(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate (PubChem CID 6987661) has the molecular formula C20H21BrNO3- and a molecular weight of 403.30 g/mol. Its IUPAC name is (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate
PubChem CID6987661
Molecular FormulaC20H21BrNO3-
Molecular Weight403.30 g/mol
Exact Mass402.07
IUPAC Name(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate
SMILESCc1cc(C)cc(C[C@@H](CC(=O)[O-])C(=O)Nc2ccc(C)c(Br)c2)c1
InChIInChI=1S/C20H22BrNO3/c1-12-6-13(2)8-15(7-12)9-16(10-19(23)24)20(25)22-17-5-4-14(3)18(21)11-17/h4-8,11,16H,9-10H2,1-3H3,(H,22,25)(H,23,24)/p-1/t16-/m0/s1
InChIKeyHLOKLEFBNPCIPD-INIZCTEOSA-M
XLogP3.31
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(3-bromo-4-methylanilino)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6988208
(3R)-4-(4-chloroanilino)-3-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 6940823
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
N-(3-bromo-4-methylphenyl)-2-sulfanylpropanamide
CID 83768513
2-amino-N-(3-bromo-4-methylphenyl)propanamide
CID 63334898
2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 63334484
(2S)-2-amino-N-(3-bromo-4-methylphenyl)-3-phenylpropanamide
CID 22691230
(3R)-3-[(4-methylphenyl)methyl]-4-(3-nitroanilino)-4-oxobutanoate
CID 7364016
N'-(3-bromo-4-methylphenyl)-N-(4-ethylphenyl)oxamide
CID 108986891
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate?
The IUPAC name of (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate (CID 6987661) is (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate.
What is the SMILES notation for (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate?
The canonical SMILES for (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate is Cc1cc(C)cc(C[C@@H](CC(=O)[O-])C(=O)Nc2ccc(C)c(Br)c2)c1.
What is the InChIKey of (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate?
The InChIKey is HLOKLEFBNPCIPD-INIZCTEOSA-M. The full InChI is InChI=1S/C20H22BrNO3/c1-12-6-13(2)8-15(7-12)9-16(10-19(23)24)20(25)22-17-5-4-14(3)18(21)11-17/h4-8,11,16H,9-10H2,1-3H3,(H,22,25)(H,23,24)/p-1/t16-/m0/s1.
What are the key properties of (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate?
(3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate has a molecular weight of 403.30 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-bromo-4-methylanilino)-3-[(3,5-dimethylphenyl)methyl]-4-oxobutanoate is sourced from PubChem (CID 6987661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).