methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate

C19H29NO3S — CID 51135399

IUPACmethyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(SCc1ccccc1)C(C)C
InChIInChI=1S/C19H29NO3S/c1-15(2)18(24-14-16-10-6-4-7-11-16)19(22)20-13-9-5-8-12-17(21)23-3/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,20,22)
InChIKeyIXGRWJSRDXDGRQ-UHFFFAOYSA-N
MW351.51 g/mol
LogP3.79
Rot. Bonds11

About methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate

methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate (PubChem CID 51135399) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate
PubChem CID51135399
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Namemethyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(SCc1ccccc1)C(C)C
InChIInChI=1S/C19H29NO3S/c1-15(2)18(24-14-16-10-6-4-7-11-16)19(22)20-13-9-5-8-12-17(21)23-3/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,20,22)
InChIKeyIXGRWJSRDXDGRQ-UHFFFAOYSA-N
XLogP3.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate (CID 51135399) is methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate is COC(=O)CCCCCNC(=O)C(SCc1ccccc1)C(C)C.
What is the InChIKey of methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate?
The InChIKey is IXGRWJSRDXDGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-15(2)18(24-14-16-10-6-4-7-11-16)19(22)20-13-9-5-8-12-17(21)23-3/h4,6-7,10-11,15,18H,5,8-9,12-14H2,1-3H3,(H,20,22).
What are the key properties of methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate?
methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate has a molecular weight of 351.51 g/mol, XLogP of 3.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-benzylsulfanyl-3-methylbutanoyl)amino]hexanoate is sourced from PubChem (CID 51135399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).