methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate

C25H39NO3S2 — CID 70659039

IUPACmethyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate
SMILESCOC(=O)C(CC=CCC(CSC(C)(C)C)CSC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C25H39NO3S2/c1-24(2,3)30-17-19(18-31-25(4,5)6)13-11-12-16-21(23(28)29-7)26-22(27)20-14-9-8-10-15-20/h8-12,14-15,19,21H,13,16-18H2,1-7H3,(H,26,27)
InChIKeyRRXJFUWRBSWPDU-UHFFFAOYSA-N
MW465.73 g/mol
LogP5.97
Rot. Bonds11

About methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate

methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate (PubChem CID 70659039) has the molecular formula C25H39NO3S2 and a molecular weight of 465.73 g/mol. Its IUPAC name is methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate.

Molecular Properties

Compound Namemethyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate
PubChem CID70659039
Molecular FormulaC25H39NO3S2
Molecular Weight465.73 g/mol
Exact Mass465.24
IUPAC Namemethyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate
SMILESCOC(=O)C(CC=CCC(CSC(C)(C)C)CSC(C)(C)C)NC(=O)c1ccccc1
InChIInChI=1S/C25H39NO3S2/c1-24(2,3)30-17-19(18-31-25(4,5)6)13-11-12-16-21(23(28)29-7)26-22(27)20-14-9-8-10-15-20/h8-12,14-15,19,21H,13,16-18H2,1-7H3,(H,26,27)
InChIKeyRRXJFUWRBSWPDU-UHFFFAOYSA-N
XLogP5.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate with MolForge

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Related Compounds

ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
dimethyl (E,2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate
CID 59187940
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
methyl (2S)-3-[(2-amino-2-oxoethyl)disulfanyl]-2-benzamidopropanoate
CID 132564669
[(2R)-2-benzamido-3-methoxy-3-oxopropyl] benzoate
CID 86334795
methyl (2S)-2-benzamido-3-phenylmethoxypropanoate
CID 10870709
methyl (2R)-3-(2,2-dimethylpropanoylsulfanyl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 71535261
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983
methyl 2-benzamido-4-methylpent-4-enoate
CID 14493675
dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
CID 159958228
dimethyl (2S,7R)-2-acetamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-(2-oxopropyl)oct-4-enedioate;dimethyl (2S,7R)-2-benzamido-7-phenacyloct-4-enedioate;methyl (2S)-2-benzamidopent-4-enoate
CID 159306023
methyl (2R)-3-benzylsulfanyl-2-[(3,5-dihydroxybenzoyl)amino]propanoate
CID 155565177

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate?
The IUPAC name of methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate (CID 70659039) is methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate.
What is the SMILES notation for methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate?
The canonical SMILES for methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate is COC(=O)C(CC=CCC(CSC(C)(C)C)CSC(C)(C)C)NC(=O)c1ccccc1.
What is the InChIKey of methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate?
The InChIKey is RRXJFUWRBSWPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39NO3S2/c1-24(2,3)30-17-19(18-31-25(4,5)6)13-11-12-16-21(23(28)29-7)26-22(27)20-14-9-8-10-15-20/h8-12,14-15,19,21H,13,16-18H2,1-7H3,(H,26,27).
What are the key properties of methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate?
methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate has a molecular weight of 465.73 g/mol, XLogP of 5.97, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-8-tert-butylsulfanyl-7-(tert-butylsulfanylmethyl)oct-4-enoate is sourced from PubChem (CID 70659039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).