methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate

C16H17NO4S2 — CID 21130588

IUPACmethyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(N)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-21-16(18)15(17)11-23(19,20)14-9-7-13(8-10-14)22-12-5-3-2-4-6-12/h2-10,15H,11,17H2,1H3
InChIKeyKZYUZMFDUIVOEA-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.11
Rot. Bonds6

About methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate

methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate (PubChem CID 21130588) has the molecular formula C16H17NO4S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate
PubChem CID21130588
Molecular FormulaC16H17NO4S2
Molecular Weight351.45 g/mol
Exact Mass351.06
IUPAC Namemethyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate
SMILESCOC(=O)C(N)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C16H17NO4S2/c1-21-16(18)15(17)11-23(19,20)14-9-7-13(8-10-14)22-12-5-3-2-4-6-12/h2-10,15H,11,17H2,1H3
InChIKeyKZYUZMFDUIVOEA-UHFFFAOYSA-N
XLogP2.11
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 141033299
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1-(benzenesulfonyl)-3-methoxypropan-2-amine
CID 107508474
ethyl 2-amino-3-(4-phenylsulfanylphenyl)propanoate;hydrochloride
CID 70109175
1-(methoxymethyl)-4-phenylsulfanylbenzene
CID 174608576
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-[3-(benzenesulfonyl)propanoylamino]propanoate
CID 60638125
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylmethyl]but-3-enoate
CID 157254302
phenylsulfanylbenzene;urea
CID 161199097

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate?
The IUPAC name of methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate (CID 21130588) is methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate?
The canonical SMILES for methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate is COC(=O)C(N)CS(=O)(=O)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate?
The InChIKey is KZYUZMFDUIVOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S2/c1-21-16(18)15(17)11-23(19,20)14-9-7-13(8-10-14)22-12-5-3-2-4-6-12/h2-10,15H,11,17H2,1H3.
What are the key properties of methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate?
methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate has a molecular weight of 351.45 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-phenylsulfanylphenyl)sulfonylpropanoate is sourced from PubChem (CID 21130588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).