methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate

C10H19NO2S — CID 77135433

IUPACmethyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSCC(C)(C)N
InChIInChI=1S/C10H19NO2S/c1-8(9(12)13-4)5-6-14-7-10(2,3)11/h5H,6-7,11H2,1-4H3
InChIKeyQCKLXIHQAZPIEI-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.58
Rot. Bonds5

About methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate

methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate (PubChem CID 77135433) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate
PubChem CID77135433
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCSCC(C)(C)N
InChIInChI=1S/C10H19NO2S/c1-8(9(12)13-4)5-6-14-7-10(2,3)11/h5H,6-7,11H2,1-4H3
InChIKeyQCKLXIHQAZPIEI-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate (CID 77135433) is methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate is COC(=O)C(C)=CCSCC(C)(C)N.
What is the InChIKey of methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate?
The InChIKey is QCKLXIHQAZPIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(9(12)13-4)5-6-14-7-10(2,3)11/h5H,6-7,11H2,1-4H3.
What are the key properties of methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate?
methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate has a molecular weight of 217.33 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-methylpropyl)sulfanyl-2-methylbut-2-enoate is sourced from PubChem (CID 77135433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).