methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate

C24H40N2O3S — CID 140794744

IUPACmethyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate
SMILESCCCCCCCCC(CCCCSCC(=O)OC)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H40N2O3S/c1-4-5-6-7-8-9-12-21(13-10-11-18-30-19-23(27)29-3)25-24(28)26-22-16-14-20(2)15-17-22/h14-17,21H,4-13,18-19H2,1-3H3,(H2,25,26,28)
InChIKeyOBCPDNNQLSLXHQ-UHFFFAOYSA-N
MW436.66 g/mol
LogP6.31
Rot. Bonds16

About methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate

methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate (PubChem CID 140794744) has the molecular formula C24H40N2O3S and a molecular weight of 436.66 g/mol. Its IUPAC name is methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate
PubChem CID140794744
Molecular FormulaC24H40N2O3S
Molecular Weight436.66 g/mol
Exact Mass436.28
IUPAC Namemethyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate
SMILESCCCCCCCCC(CCCCSCC(=O)OC)NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C24H40N2O3S/c1-4-5-6-7-8-9-12-21(13-10-11-18-30-19-23(27)29-3)25-24(28)26-22-16-14-20(2)15-17-22/h14-17,21H,4-13,18-19H2,1-3H3,(H2,25,26,28)
InChIKeyOBCPDNNQLSLXHQ-UHFFFAOYSA-N
XLogP6.31
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.66
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate?
The IUPAC name of methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate (CID 140794744) is methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate?
The canonical SMILES for methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate is CCCCCCCCC(CCCCSCC(=O)OC)NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate?
The InChIKey is OBCPDNNQLSLXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3S/c1-4-5-6-7-8-9-12-21(13-10-11-18-30-19-23(27)29-3)25-24(28)26-22-16-14-20(2)15-17-22/h14-17,21H,4-13,18-19H2,1-3H3,(H2,25,26,28).
What are the key properties of methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate?
methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate has a molecular weight of 436.66 g/mol, XLogP of 6.31, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(4-methylphenyl)carbamoylamino]tridecylsulfanyl]acetate is sourced from PubChem (CID 140794744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).