methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate

C22H31NO2S — CID 91140768

IUPACmethyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)N(CCC(C)C)Sc1ccc2ccccc2c1
InChIInChI=1S/C22H31NO2S/c1-16(2)12-13-23(21(14-17(3)4)22(24)25-5)26-20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15-17,21H,12-14H2,1-5H3
InChIKeyUAXAGEXLMSNSMU-UHFFFAOYSA-N
MW373.56 g/mol
LogP5.78
Rot. Bonds9

About methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate

methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate (PubChem CID 91140768) has the molecular formula C22H31NO2S and a molecular weight of 373.56 g/mol. Its IUPAC name is methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate
PubChem CID91140768
Molecular FormulaC22H31NO2S
Molecular Weight373.56 g/mol
Exact Mass373.21
IUPAC Namemethyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate
SMILESCOC(=O)C(CC(C)C)N(CCC(C)C)Sc1ccc2ccccc2c1
InChIInChI=1S/C22H31NO2S/c1-16(2)12-13-23(21(14-17(3)4)22(24)25-5)26-20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15-17,21H,12-14H2,1-5H3
InChIKeyUAXAGEXLMSNSMU-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.56
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate 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 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate (CID 91140768) is methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate is COC(=O)C(CC(C)C)N(CCC(C)C)Sc1ccc2ccccc2c1.
What is the InChIKey of methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate?
The InChIKey is UAXAGEXLMSNSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2S/c1-16(2)12-13-23(21(14-17(3)4)22(24)25-5)26-20-11-10-18-8-6-7-9-19(18)15-20/h6-11,15-17,21H,12-14H2,1-5H3.
What are the key properties of methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate?
methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate has a molecular weight of 373.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[3-methylbutyl(naphthalen-2-ylsulfanyl)amino]pentanoate is sourced from PubChem (CID 91140768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).