methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate

C15H23NO2S — CID 55113317

IUPACmethyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSCc1cccc(C)c1)NC(C)C
InChIInChI=1S/C15H23NO2S/c1-11(2)16-14(15(17)18-4)10-19-9-13-7-5-6-12(3)8-13/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyOPHCTZSJGPECHX-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.77
Rot. Bonds7

About methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate

methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate (PubChem CID 55113317) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
PubChem CID55113317
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Namemethyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CSCc1cccc(C)c1)NC(C)C
InChIInChI=1S/C15H23NO2S/c1-11(2)16-14(15(17)18-4)10-19-9-13-7-5-6-12(3)8-13/h5-8,11,14,16H,9-10H2,1-4H3
InChIKeyOPHCTZSJGPECHX-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-methylphenyl)methylsulfanyl]propanoate
CID 60722456
methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035822
2-amino-3-[(3-methylphenyl)methylsulfanyl]propanenitrile
CID 62766585
methyl (2R)-3-[(3-bromophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68818108
1-[(3-methylphenyl)methylsulfanyl]-3-(propan-2-ylamino)propan-2-ol
CID 55112688
methyl 4-(N,3-dimethylanilino)-2-(propan-2-ylamino)butanoate
CID 63053650
3-[(3-methylphenyl)methylsulfanyl]propane-1,2-diol
CID 79683070
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
methyl 2-[(3-methylphenyl)methylamino]propanoate
CID 60691173
methyl 2-amino-4-(3-methylphenyl)butanoate
CID 116851529
2-(ethylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64808400
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate (CID 55113317) is methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate is COC(=O)C(CSCc1cccc(C)c1)NC(C)C.
What is the InChIKey of methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate?
The InChIKey is OPHCTZSJGPECHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-11(2)16-14(15(17)18-4)10-19-9-13-7-5-6-12(3)8-13/h5-8,11,14,16H,9-10H2,1-4H3.
What are the key properties of methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate?
methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate has a molecular weight of 281.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 55113317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).