3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid

C9H18N2O2S — CID 79624610

IUPAC3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CCC(N)=S)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18N2O2S/c1-9(2,8(12)13)6-11(3)5-4-7(10)14/h4-6H2,1-3H3,(H2,10,14)(H,12,13)
InChIKeyQLZZKEATOBPWJJ-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.71
Rot. Bonds6

About 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid

3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 79624610) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid
PubChem CID79624610
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCN(CCC(N)=S)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18N2O2S/c1-9(2,8(12)13)6-11(3)5-4-7(10)14/h4-6H2,1-3H3,(H2,10,14)(H,12,13)
InChIKeyQLZZKEATOBPWJJ-UHFFFAOYSA-N
XLogP0.71
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid (CID 79624610) is 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid is CN(CCC(N)=S)CC(C)(C)C(=O)O.
What is the InChIKey of 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is QLZZKEATOBPWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(2,8(12)13)6-11(3)5-4-7(10)14/h4-6H2,1-3H3,(H2,10,14)(H,12,13).
What are the key properties of 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid?
3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 218.32 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).