3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid

C9H18N2O2S — CID 79624001

IUPAC3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCC(C(N)=S)N(C)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18N2O2S/c1-6(7(10)14)11(4)5-9(2,3)8(12)13/h6H,5H2,1-4H3,(H2,10,14)(H,12,13)
InChIKeyMUIXGAIVSOGASW-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.70
Rot. Bonds5

About 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid

3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid (PubChem CID 79624001) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
PubChem CID79624001
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
SMILESCC(C(N)=S)N(C)CC(C)(C)C(=O)O
InChIInChI=1S/C9H18N2O2S/c1-6(7(10)14)11(4)5-9(2,3)8(12)13/h6H,5H2,1-4H3,(H2,10,14)(H,12,13)
InChIKeyMUIXGAIVSOGASW-UHFFFAOYSA-N
XLogP0.70
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.70
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-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-2,2-dimethylpropanoic acid
CID 79624612
2,2-dimethyl-3-[methyl(pentan-2-yl)amino]propanoic acid
CID 62270301
3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-2,2-dimethylpropanoic acid
CID 79624610
3-[1-methoxypropan-2-yl(methyl)amino]-2,2-dimethylpropanoic acid
CID 62271402
3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-N-methylpropanamide
CID 62324423
2-[methyl(2-methylbutan-2-yl)amino]propanethioamide
CID 63983607
5-[butan-2-yl(methyl)amino]-2,2-dimethylpentanoic acid
CID 65254735
2,2-dimethyl-4-[methyl(4-methylpentan-2-yl)amino]butanoic acid
CID 65248118
3-[(2-hydroxy-2-methylpropyl)-methylamino]-2,2-dimethylpropanoic acid
CID 79621087
2-[(2-amino-2-oxoethyl)-(1-amino-1-sulfanylidenepropan-2-yl)amino]acetamide
CID 62922956
3-[formyl(methyl)amino]-2,2-dimethylpropanoic acid
CID 154708185
5-amino-2,2-dimethylpentanoic acid;2-(dimethylamino)propanoic acid
CID 174765019

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid (CID 79624001) is 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid is CC(C(N)=S)N(C)CC(C)(C)C(=O)O.
What is the InChIKey of 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
The InChIKey is MUIXGAIVSOGASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-6(7(10)14)11(4)5-9(2,3)8(12)13/h6H,5H2,1-4H3,(H2,10,14)(H,12,13).
What are the key properties of 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid?
3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid has a molecular weight of 218.32 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-amino-1-sulfanylidenepropan-2-yl)-methylamino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 79624001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).