methyl 4-benzylsulfanyl-2-(ethylamino)butanoate

C14H21NO2S — CID 63034825

IUPACmethyl 4-benzylsulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2S/c1-3-15-13(14(16)17-2)9-10-18-11-12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3
InChIKeyRRMZUQTXCKSRTO-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.46
Rot. Bonds8

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

methyl 4-benzylsulfanyl-2-(ethylamino)butanoate (PubChem CID 63034825) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 4-benzylsulfanyl-2-(ethylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-benzylsulfanyl-2-(ethylamino)butanoate
PubChem CID63034825
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 4-benzylsulfanyl-2-(ethylamino)butanoate
SMILESCCNC(CCSCc1ccccc1)C(=O)OC
InChIInChI=1S/C14H21NO2S/c1-3-15-13(14(16)17-2)9-10-18-11-12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3
InChIKeyRRMZUQTXCKSRTO-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-benzylsulfanyl-2-(ethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-benzylsulfanyl-2-(ethylamino)butanamide
CID 63034827
methyl 4-benzylsulfanyl-2-(methylamino)butanoate
CID 55143013
methyl (2R)-2-(benzylamino)-4-methylsulfanylbutanoate;hydrochloride
CID 56777111
methyl 4-butylsulfanyl-2-(ethylamino)butanoate
CID 63034459
methyl 2-(ethylamino)-4-(3-phenylpropoxy)butanoate
CID 63034614
methyl 2-(methylamino)-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035822
methyl 2-(ethylamino)-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 63034491
methyl 5-benzylsulfanyl-3-oxopentanoate
CID 54449013
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959
ethyl (2S)-2-(3-benzylsulfanylpropanoylamino)-4-methylsulfanylbutanoate
CID 22827167
methyl 2-(ethylamino)-3-[methyl(2-phenylethyl)amino]propanoate
CID 65487284
methyl 4-(3-chlorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 55142637

Frequently Asked Questions

What is the IUPAC name of methyl 4-benzylsulfanyl-2-(ethylamino)butanoate?
The IUPAC name of methyl 4-benzylsulfanyl-2-(ethylamino)butanoate (CID 63034825) is methyl 4-benzylsulfanyl-2-(ethylamino)butanoate.
What is the SMILES notation for methyl 4-benzylsulfanyl-2-(ethylamino)butanoate?
The canonical SMILES for methyl 4-benzylsulfanyl-2-(ethylamino)butanoate is CCNC(CCSCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 4-benzylsulfanyl-2-(ethylamino)butanoate?
The InChIKey is RRMZUQTXCKSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-3-15-13(14(16)17-2)9-10-18-11-12-7-5-4-6-8-12/h4-8,13,15H,3,9-11H2,1-2H3.
What are the key properties of methyl 4-benzylsulfanyl-2-(ethylamino)butanoate?
methyl 4-benzylsulfanyl-2-(ethylamino)butanoate has a molecular weight of 267.39 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-benzylsulfanyl-2-(ethylamino)butanoate is sourced from PubChem (CID 63034825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).