3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid

C10H20N2O2S — CID 79624612

IUPAC3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCC(CC(N)=S)N(C)CC(C)(C)C(=O)O
InChIInChI=1S/C10H20N2O2S/c1-7(5-8(11)15)12(4)6-10(2,3)9(13)14/h7H,5-6H2,1-4H3,(H2,11,15)(H,13,14)
InChIKeyWAOKRBLNAVFSTJ-UHFFFAOYSA-N
MW232.35 g/mol
LogP1.09
Rot. Bonds6

About 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid

3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 79624612) has the molecular formula C10H20N2O2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
PubChem CID79624612
Molecular FormulaC10H20N2O2S
Molecular Weight232.35 g/mol
Exact Mass232.12
IUPAC Name3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCC(CC(N)=S)N(C)CC(C)(C)C(=O)O
InChIInChI=1S/C10H20N2O2S/c1-7(5-8(11)15)12(4)6-10(2,3)9(13)14/h7H,5-6H2,1-4H3,(H2,11,15)(H,13,14)
InChIKeyWAOKRBLNAVFSTJ-UHFFFAOYSA-N
XLogP1.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
CID 79624001
3-[1-methoxypropan-2-yl(methyl)amino]-2,2-dimethylpropanoic acid
CID 62271402
2,2-dimethyl-3-[methyl(pentan-2-yl)amino]propanoic acid
CID 62270301
3-[(3-hydroxy-3-methylbutyl)-methylamino]butanethioamide
CID 79355892
3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid
CID 79624610
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylacetamide
CID 60913837
3-[(3-methoxy-3-methylbutyl)-methylamino]butanethioamide
CID 103033740
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
CID 63948089
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853
4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide
CID 63889932

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid (CID 79624612) is 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid is CC(CC(N)=S)N(C)CC(C)(C)C(=O)O.
What is the InChIKey of 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is WAOKRBLNAVFSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S/c1-7(5-8(11)15)12(4)6-10(2,3)9(13)14/h7H,5-6H2,1-4H3,(H2,11,15)(H,13,14).
What are the key properties of 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 232.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).