methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate

C13H16BrNO4S — CID 20624210

IUPACmethyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C13H16BrNO4S/c1-18-11-6-8(4-5-9(11)14)12(16)15-10(7-20-3)13(17)19-2/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyRKMIGFVXBFSXKS-UHFFFAOYSA-N
MW362.25 g/mol
LogP2.09
Rot. Bonds6

About methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate

methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate (PubChem CID 20624210) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
PubChem CID20624210
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Namemethyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate
SMILESCOC(=O)C(CSC)NC(=O)c1ccc(Br)c(OC)c1
InChIInChI=1S/C13H16BrNO4S/c1-18-11-6-8(4-5-9(11)14)12(16)15-10(7-20-3)13(17)19-2/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyRKMIGFVXBFSXKS-UHFFFAOYSA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-cyclohexylpropanoate
CID 59949375
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
CID 59949573
methyl 2-[(4-aminobenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624141
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624198
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate?
The IUPAC name of methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate (CID 20624210) is methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate.
What is the SMILES notation for methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate?
The canonical SMILES for methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate is COC(=O)C(CSC)NC(=O)c1ccc(Br)c(OC)c1.
What is the InChIKey of methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate?
The InChIKey is RKMIGFVXBFSXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-18-11-6-8(4-5-9(11)14)12(16)15-10(7-20-3)13(17)19-2/h4-6,10H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate?
methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate has a molecular weight of 362.25 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylsulfanylpropanoate is sourced from PubChem (CID 20624210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).