methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate

C14H18BrNO3S — CID 20624198

IUPACmethyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3S/c1-8-5-10(6-9(2)12(8)15)13(17)16-11(7-20-4)14(18)19-3/h5-6,11H,7H2,1-4H3,(H,16,17)
InChIKeyBZZVXVKPPFPFBF-UHFFFAOYSA-N
MW360.27 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate

methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate (PubChem CID 20624198) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
PubChem CID20624198
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Namemethyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H18BrNO3S/c1-8-5-10(6-9(2)12(8)15)13(17)16-11(7-20-4)14(18)19-3/h5-6,11H,7H2,1-4H3,(H,16,17)
InChIKeyBZZVXVKPPFPFBF-UHFFFAOYSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 20624200
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624210
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 59948534
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
methyl (2S)-3-hydroxy-2-[(4-hydroxy-3-methoxy-5-methylbenzoyl)amino]propanoate
CID 158401056

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate (CID 20624198) is methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate is COC(=O)C(CSC)NC(=O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
The InChIKey is BZZVXVKPPFPFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-8-5-10(6-9(2)12(8)15)13(17)16-11(7-20-4)14(18)19-3/h5-6,11H,7H2,1-4H3,(H,16,17).
What are the key properties of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate?
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate has a molecular weight of 360.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 20624198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).