2-[(2-methylthiolan-2-yl)methylamino]propanoic acid

C9H17NO2S — CID 80721632

IUPAC2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
SMILESCC(NCC1(C)CCCS1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-7(8(11)12)10-6-9(2)4-3-5-13-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyHRQBOBXUUQLICE-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.33
Rot. Bonds4

About 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid

2-[(2-methylthiolan-2-yl)methylamino]propanoic acid (PubChem CID 80721632) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
PubChem CID80721632
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
SMILESCC(NCC1(C)CCCS1)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-7(8(11)12)10-6-9(2)4-3-5-13-9/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyHRQBOBXUUQLICE-UHFFFAOYSA-N
XLogP1.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-carbamoyl-2-[(2-methylthiolan-2-yl)methylamino]propanamide
CID 80527849
N,N-diethyl-2-[(2-methylthiolan-2-yl)methylamino]propanamide
CID 80528101
N-(methylcarbamoyl)-2-[(2-methylthiolan-2-yl)methylamino]propanamide
CID 80527987
2-methyl-3-[(2-methylthiolan-2-yl)methylamino]-3-oxopropanoic acid
CID 114898811
3-methoxy-2-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 103259883
2-[(2-methylthiolan-2-yl)methylamino]hexanoic acid
CID 103259903
N,N-dimethyl-3-[(2-methylthiolan-2-yl)methylamino]butanamide
CID 115728225
2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid
CID 80743142
(2S)-3-hydroxy-2-[(2-methylthiolan-2-yl)methylcarbamoylamino]propanoic acid
CID 80744506
3-methyl-2-[[(2-methylthiolan-2-yl)methylcarbamoylamino]methyl]butanoic acid
CID 80744273
N-[(2-methylthiolan-2-yl)methyl]pentan-3-amine
CID 80726960
N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
CID 80527826

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid (CID 80721632) is 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid is CC(NCC1(C)CCCS1)C(=O)O.
What is the InChIKey of 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
The InChIKey is HRQBOBXUUQLICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-7(8(11)12)10-6-9(2)4-3-5-13-9/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
2-[(2-methylthiolan-2-yl)methylamino]propanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylthiolan-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 80721632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).