methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate

C11H20N2O4S — CID 113330524

IUPACmethyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C(C)C(N)=S
InChIInChI=1S/C11H20N2O4S/c1-8(10(12)18)11(15)13(6-7-16-2)5-4-9(14)17-3/h8H,4-7H2,1-3H3,(H2,12,18)
InChIKeyNZUUDATUPOMMMK-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.05
Rot. Bonds8

About methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 113330524) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate
PubChem CID113330524
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Namemethyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)C(C)C(N)=S
InChIInChI=1S/C11H20N2O4S/c1-8(10(12)18)11(15)13(6-7-16-2)5-4-9(14)17-3/h8H,4-7H2,1-3H3,(H2,12,18)
InChIKeyNZUUDATUPOMMMK-UHFFFAOYSA-N
XLogP-0.05
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-chloropropanoyl(2-methoxyethyl)amino]propanoate
CID 115534206
methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate
CID 113330459
methyl 3-[2-methoxyethyl(2-methylpentanoyl)amino]propanoate
CID 78959268
methyl 3-[2-ethylhexanoyl(2-methoxyethyl)amino]propanoate
CID 115535566
methyl 3-[2-methoxyethyl(3,4,4-trimethylpentanoyl)amino]propanoate
CID 78958993
methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate
CID 115534215
(2S)-3-hydroxy-2-[[2-methoxyethyl-(3-methoxy-3-oxopropyl)carbamoyl]amino]propanoic acid
CID 115535060
methyl 3-[3,3-dimethylbutanoyl(2-methoxyethyl)amino]propanoate
CID 78959557
methyl 3-[2-methoxyethyl-(2-methylsulfanylacetyl)amino]propanoate
CID 78958925
3-[2-methoxyethyl(3-methoxypropyl)amino]-2-methyl-3-oxopropanoic acid
CID 114896858
ethyl 3-[2-methoxyethyl-(3-methoxy-3-oxopropyl)amino]butanoate
CID 113330781
methyl 3-[2-methoxyethyl(octanoyl)amino]propanoate
CID 78959043

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate (CID 113330524) is methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)C(C)C(N)=S.
What is the InChIKey of methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is NZUUDATUPOMMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8(10(12)18)11(15)13(6-7-16-2)5-4-9(14)17-3/h8H,4-7H2,1-3H3,(H2,12,18).
What are the key properties of methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 276.36 g/mol, XLogP of -0.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 113330524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).