2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

C21H25BrN2O4S — CID 66528771

IUPAC2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H25BrN2O4S/c1-14-3-6-17(7-4-14)24-20(25)13-28-19-8-5-16(22)11-15(19)12-23-18(21(26)27)9-10-29-2/h3-8,11,18,23H,9-10,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXCZXOHPWIUKUDW-UHFFFAOYSA-N
MW481.41 g/mol
LogP4.07
Rot. Bonds11

About 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid

2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (PubChem CID 66528771) has the molecular formula C21H25BrN2O4S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
PubChem CID66528771
Molecular FormulaC21H25BrN2O4S
Molecular Weight481.41 g/mol
Exact Mass480.07
IUPAC Name2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NCc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C21H25BrN2O4S/c1-14-3-6-17(7-4-14)24-20(25)13-28-19-8-5-16(22)11-15(19)12-23-18(21(26)27)9-10-29-2/h3-8,11,18,23H,9-10,12-13H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyXCZXOHPWIUKUDW-UHFFFAOYSA-N
XLogP4.07
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546858
2-[[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528765
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
2-[4-bromo-2-[(3,4-dichloroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539550
2-[[2-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527996
2-(4-bromo-2-ethylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 19201533
2-[[2-(4-methylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642113
2-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527621
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16642117
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
N-(4-anilinophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013861
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527914

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid (CID 66528771) is 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is CSCCC(NCc1cc(Br)ccc1OCC(=O)Nc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is XCZXOHPWIUKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O4S/c1-14-3-6-17(7-4-14)24-20(25)13-28-19-8-5-16(22)11-15(19)12-23-18(21(26)27)9-10-29-2/h3-8,11,18,23H,9-10,12-13H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid?
2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 481.41 g/mol, XLogP of 4.07, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66528771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).