methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate

C16H25NO2S — CID 63035292

IUPACmethyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSCc1ccccc1C)C(=O)OC
InChIInChI=1S/C16H25NO2S/c1-4-10-17-15(16(18)19-3)9-11-20-12-14-8-6-5-7-13(14)2/h5-8,15,17H,4,9-12H2,1-3H3
InChIKeySSKXZLSYKPXVRC-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.16
Rot. Bonds9

About methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate

methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate (PubChem CID 63035292) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate
PubChem CID63035292
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Namemethyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate
SMILESCCCNC(CCSCc1ccccc1C)C(=O)OC
InChIInChI=1S/C16H25NO2S/c1-4-10-17-15(16(18)19-3)9-11-20-12-14-8-6-5-7-13(14)2/h5-8,15,17H,4,9-12H2,1-3H3
InChIKeySSKXZLSYKPXVRC-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-benzylsulfanyl-2-(ethylamino)butanoate
CID 63034825
methyl 4-(N-ethyl-2-methylanilino)-2-(propylamino)butanoate
CID 63030284
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
methyl 2-(propylamino)-4-thiophen-2-ylsulfanylbutanoate
CID 63034472
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
methyl (2S)-2-[[4-[(2-methylphenyl)methyl]piperidin-4-yl]methylamino]-4-methylsulfanylbutanoate
CID 54471438
methyl 2-(propylamino)pentanoate
CID 60795873
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 4-(1,3-benzothiazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033579
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
3-ethyl-3-methoxy-1-(2-methylphenyl)-N-propylpentan-2-amine
CID 116761381

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate?
The IUPAC name of methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate (CID 63035292) is methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate is CCCNC(CCSCc1ccccc1C)C(=O)OC.
What is the InChIKey of methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate?
The InChIKey is SSKXZLSYKPXVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-10-17-15(16(18)19-3)9-11-20-12-14-8-6-5-7-13(14)2/h5-8,15,17H,4,9-12H2,1-3H3.
What are the key properties of methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate?
methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate has a molecular weight of 295.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate is sourced from PubChem (CID 63035292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).