methyl 4-benzylsulfanyl-2-(methylamino)butanoate

C13H19NO2S — CID 55143013

IUPACmethyl 4-benzylsulfanyl-2-(methylamino)butanoate
SMILESCNC(CCSCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H19NO2S/c1-14-12(13(15)16-2)8-9-17-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3
InChIKeyQTDVNURKZJOACX-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.07
Rot. Bonds7

About methyl 4-benzylsulfanyl-2-(methylamino)butanoate

methyl 4-benzylsulfanyl-2-(methylamino)butanoate (PubChem CID 55143013) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 4-benzylsulfanyl-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-benzylsulfanyl-2-(methylamino)butanoate
PubChem CID55143013
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 4-benzylsulfanyl-2-(methylamino)butanoate
SMILESCNC(CCSCc1ccccc1)C(=O)OC
InChIInChI=1S/C13H19NO2S/c1-14-12(13(15)16-2)8-9-17-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3
InChIKeyQTDVNURKZJOACX-UHFFFAOYSA-N
XLogP2.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.07
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 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035822
4-benzylsulfanyl-2-(ethylamino)butanamide
CID 63034827
2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 55143408
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
methyl 2-(benzenesulfonamido)-3-benzylsulfanylpropanoate
CID 3679406
methyl 4-(2-methoxyethylsulfanyl)-2-(methylamino)butanoate
CID 63033198
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzylsulfanyl-2-(methylamino)butanoate?
The IUPAC name of methyl 4-benzylsulfanyl-2-(methylamino)butanoate (CID 55143013) is methyl 4-benzylsulfanyl-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-benzylsulfanyl-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-benzylsulfanyl-2-(methylamino)butanoate is CNC(CCSCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 4-benzylsulfanyl-2-(methylamino)butanoate?
The InChIKey is QTDVNURKZJOACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-14-12(13(15)16-2)8-9-17-10-11-6-4-3-5-7-11/h3-7,12,14H,8-10H2,1-2H3.
What are the key properties of methyl 4-benzylsulfanyl-2-(methylamino)butanoate?
methyl 4-benzylsulfanyl-2-(methylamino)butanoate has a molecular weight of 253.37 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzylsulfanyl-2-(methylamino)butanoate is sourced from PubChem (CID 55143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).