methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate

C12H22N2O3S — CID 103259913

IUPACmethyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate
SMILESCOC(=O)C(CNCC1(C)CCCS1)NC(C)=O
InChIInChI=1S/C12H22N2O3S/c1-9(15)14-10(11(16)17-3)7-13-8-12(2)5-4-6-18-12/h10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyJRPHEBUCQFOYPA-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.54
Rot. Bonds6

About methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate

methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate (PubChem CID 103259913) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate
PubChem CID103259913
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate
SMILESCOC(=O)C(CNCC1(C)CCCS1)NC(C)=O
InChIInChI=1S/C12H22N2O3S/c1-9(15)14-10(11(16)17-3)7-13-8-12(2)5-4-6-18-12/h10,13H,4-8H2,1-3H3,(H,14,15)
InChIKeyJRPHEBUCQFOYPA-UHFFFAOYSA-N
XLogP0.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80743142
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
methyl 2-acetamido-3-(2,3-dimethylbutylamino)propanoate
CID 103254421
2-methyl-N-[(2-methylthiolan-2-yl)methyl]butan-1-amine
CID 80722889
3-methoxy-2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 103259883
methyl 2-acetamido-3-(2,2-dimethylpropylamino)propanoate
CID 103242854
dimethyl 2-[(2-methyl-1,3-dithian-2-yl)methyl]propanedioate
CID 71343566
methyl 2-acetamido-3-(2-ethylbutylamino)propanoate
CID 103267065
methyl 2-acetamido-3-(2-ethoxyethylamino)propanoate
CID 103230126
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80721632
methyl 2-acetamido-3-[(4,4-dimethylcyclohexyl)amino]propanoate
CID 103253399
4-[(2-methylthiolan-2-yl)methylamino]butanoic acid
CID 80721729

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate (CID 103259913) is methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate is COC(=O)C(CNCC1(C)CCCS1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate?
The InChIKey is JRPHEBUCQFOYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-9(15)14-10(11(16)17-3)7-13-8-12(2)5-4-6-18-12/h10,13H,4-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate?
methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate has a molecular weight of 274.39 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[(2-methylthiolan-2-yl)methylamino]propanoate is sourced from PubChem (CID 103259913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).