methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate

C14H17N3O4S — CID 57362515

IUPACmethyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cncn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17N3O4S/c1-10-3-5-12(6-4-10)22(19,20)17-9-16-8-11(17)7-13(15)14(18)21-2/h3-6,8-9,13H,7,15H2,1-2H3/t13-/m0/s1
InChIKeyYHYBSKCDRPADLR-ZDUSSCGKSA-N
MW323.37 g/mol
LogP0.47
Rot. Bonds5

About methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate

methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate (PubChem CID 57362515) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
PubChem CID57362515
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Namemethyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cncn1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C14H17N3O4S/c1-10-3-5-12(6-4-10)22(19,20)17-9-16-8-11(17)7-13(15)14(18)21-2/h3-6,8-9,13H,7,15H2,1-2H3/t13-/m0/s1
InChIKeyYHYBSKCDRPADLR-ZDUSSCGKSA-N
XLogP0.47
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoic acid
CID 174438155
methyl 2-amino-3-[4-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxyphenyl]propanoate
CID 135261177
3-(4-methylphenyl)sulfonylimidazole-4-carbaldehyde
CID 125483195
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate;4-methylbenzenesulfonic acid
CID 86742160
methyl 2-[(4-methylphenyl)sulfonylamino]-3-[1-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 561723
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
methyl (2S)-2-amino-3-(4-methyl-2-pyridinyl)propanoate
CID 155904663
methyl (2R)-2-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55277902

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate (CID 57362515) is methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate is COC(=O)[C@@H](N)Cc1cncn1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
The InChIKey is YHYBSKCDRPADLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-10-3-5-12(6-4-10)22(19,20)17-9-16-8-11(17)7-13(15)14(18)21-2/h3-6,8-9,13H,7,15H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate?
methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate has a molecular weight of 323.37 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate is sourced from PubChem (CID 57362515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).