methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate

C13H16BrNO3S — CID 47265301

IUPACmethyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Sc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9(13(17)15-8-7-12(16)18-2)19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyFUNBVVFZOISUGZ-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.61
Rot. Bonds6

About methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate

methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate (PubChem CID 47265301) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
PubChem CID47265301
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Namemethyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
SMILESCOC(=O)CCNC(=O)C(C)Sc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO3S/c1-9(13(17)15-8-7-12(16)18-2)19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)
InChIKeyFUNBVVFZOISUGZ-UHFFFAOYSA-N
XLogP2.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoate
CID 51093901
ethyl 3-[[(2S)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]propanoate
CID 94809358
(2R)-2-[[(2S)-2-(4-bromophenyl)sulfanylpropanoyl]amino]propanamide
CID 94178213
(2R)-2-(4-bromophenyl)sulfanyl-N-naphthalen-1-ylpropanamide
CID 7785389
(2R)-N-(2-methoxyethyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082812
2-(4-bromophenyl)sulfanyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119449060
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
CID 47361141
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
2-(4-aminophenyl)sulfanyl-N-(2-methoxyethyl)propanamide
CID 43299407
2-(4-methoxyphenyl)sulfanyl-N-(3-methylbutyl)propanamide
CID 132760074
N-butyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 43876418
(2S)-N-(3-methoxypropyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 39082799

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate?
The IUPAC name of methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate (CID 47265301) is methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate?
The canonical SMILES for methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate is COC(=O)CCNC(=O)C(C)Sc1ccc(Br)cc1.
What is the InChIKey of methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate?
The InChIKey is FUNBVVFZOISUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-9(13(17)15-8-7-12(16)18-2)19-11-5-3-10(14)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17).
What are the key properties of methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate?
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate has a molecular weight of 346.25 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate is sourced from PubChem (CID 47265301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).