methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate

C15H18BrNO5S — CID 56581084

IUPACmethyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO5S/c1-21-14(19)9-17(10-15(20)22-2)13(18)7-8-23-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3
InChIKeyDKBCNKXAEUDSRK-UHFFFAOYSA-N
MW404.28 g/mol
LogP2.11
Rot. Bonds8

About methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 56581084) has the molecular formula C15H18BrNO5S and a molecular weight of 404.28 g/mol. Its IUPAC name is methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID56581084
Molecular FormulaC15H18BrNO5S
Molecular Weight404.28 g/mol
Exact Mass403.01
IUPAC Namemethyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)CCSc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO5S/c1-21-14(19)9-17(10-15(20)22-2)13(18)7-8-23-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3
InChIKeyDKBCNKXAEUDSRK-UHFFFAOYSA-N
XLogP2.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[ethyl(3-phenylsulfanylpropanoyl)amino]acetate
CID 54979234
methyl 2-[3-(4-fluorophenyl)sulfanylpropanoyl-propylamino]acetate
CID 61225273
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
3-(4-bromophenyl)sulfanyl-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)propanamide
CID 60567081
methyl 2-[3-phenylsulfanylpropanoyl(propan-2-yl)amino]acetate
CID 60767024
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
CID 43407471
3-(4-bromophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 18369006
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
N-(1-aminopropan-2-yl)-3-(4-bromophenyl)sulfanyl-N-methylpropanamide;hydrochloride
CID 119585352
2-[ethyl-[3-(4-methoxyphenyl)sulfanylpropanoyl]amino]acetic acid
CID 119205945
3-(4-bromophenyl)sulfanyl-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
CID 55997717
methyl 3-(4-acetylphenyl)sulfanylpropanoate
CID 43408294

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate (CID 56581084) is methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)CCSc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is DKBCNKXAEUDSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5S/c1-21-14(19)9-17(10-15(20)22-2)13(18)7-8-23-12-5-3-11(16)4-6-12/h3-6H,7-10H2,1-2H3.
What are the key properties of methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 404.28 g/mol, XLogP of 2.11, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-bromophenyl)sulfanylpropanoyl-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 56581084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).