methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate

C9H18N2O2S — CID 63948089

IUPACmethyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(C)CC(N)=S
InChIInChI=1S/C9H18N2O2S/c1-7(6-8(10)14)11(2)5-4-9(12)13-3/h7H,4-6H2,1-3H3,(H2,10,14)
InChIKeyZYYJBUBTUAFZJD-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.55
Rot. Bonds6

About methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate

methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate (PubChem CID 63948089) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
PubChem CID63948089
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Namemethyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate
SMILESCOC(=O)CCN(C)C(C)CC(N)=S
InChIInChI=1S/C9H18N2O2S/c1-7(6-8(10)14)11(2)5-4-9(12)13-3/h7H,4-6H2,1-3H3,(H2,10,14)
InChIKeyZYYJBUBTUAFZJD-UHFFFAOYSA-N
XLogP0.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[methyl(pentan-2-yl)amino]propanoate
CID 43430775
4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide
CID 63889932
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylacetamide
CID 60913837
methyl 4-[1-aminopropan-2-yl(methyl)amino]butanoate
CID 63382982
methyl 3-[[1-(diethylamino)-1-oxopropan-2-yl]-methylamino]propanoate
CID 62011281
3-[(3-methoxy-3-methylbutyl)-methylamino]butanethioamide
CID 103033740
methyl 3-[methyl(2-methylsulfonylethyl)amino]butanoate
CID 79850833
3-[methyl(2-propylsulfonylethyl)amino]butanethioamide
CID 106724853
ethyl 2-[(3-methoxy-3-oxopropyl)-methylamino]pentanoate
CID 83043139
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-[decyl(methyl)amino]butanethioamide
CID 63512531

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate?
The IUPAC name of methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate (CID 63948089) is methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate.
What is the SMILES notation for methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate?
The canonical SMILES for methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate is COC(=O)CCN(C)C(C)CC(N)=S.
What is the InChIKey of methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate?
The InChIKey is ZYYJBUBTUAFZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-7(6-8(10)14)11(2)5-4-9(12)13-3/h7H,4-6H2,1-3H3,(H2,10,14).
What are the key properties of methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate?
methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate has a molecular weight of 218.32 g/mol, XLogP of 0.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]propanoate is sourced from PubChem (CID 63948089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).