methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate

C16H22BrNO3S — CID 134015857

IUPACmethyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)CSC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3S/c1-16(2,3)22-10-14(19)18-13(9-15(20)21-4)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,19)
InChIKeySQPVCDPLQHKNHA-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.70
Rot. Bonds6

About methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate

methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate (PubChem CID 134015857) has the molecular formula C16H22BrNO3S and a molecular weight of 388.33 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
PubChem CID134015857
Molecular FormulaC16H22BrNO3S
Molecular Weight388.33 g/mol
Exact Mass387.05
IUPAC Namemethyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
SMILESCOC(=O)CC(NC(=O)CSC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C16H22BrNO3S/c1-16(2,3)22-10-14(19)18-13(9-15(20)21-4)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,19)
InChIKeySQPVCDPLQHKNHA-UHFFFAOYSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate with MolForge

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Related Compounds

methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
CID 119197832
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
methyl 3-(4-bromophenyl)-3-[[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetyl]amino]propanoate
CID 55792123
methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 55440032
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 55430152
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate (CID 134015857) is methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate is COC(=O)CC(NC(=O)CSC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate?
The InChIKey is SQPVCDPLQHKNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3S/c1-16(2,3)22-10-14(19)18-13(9-15(20)21-4)11-5-7-12(17)8-6-11/h5-8,13H,9-10H2,1-4H3,(H,18,19).
What are the key properties of methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate?
methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate has a molecular weight of 388.33 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate is sourced from PubChem (CID 134015857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).