2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid

C9H18N2O2S — CID 80743142

IUPAC2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid
SMILESCC1(CNCC(N)C(=O)O)CCCS1
InChIInChI=1S/C9H18N2O2S/c1-9(3-2-4-14-9)6-11-5-7(10)8(12)13/h7,11H,2-6,10H2,1H3,(H,12,13)
InChIKeyNOKOVSSKPHEETC-UHFFFAOYSA-N
MW218.32 g/mol
LogP0.27
Rot. Bonds5

About 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid

2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid (PubChem CID 80743142) has the molecular formula C9H18N2O2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid
PubChem CID80743142
Molecular FormulaC9H18N2O2S
Molecular Weight218.32 g/mol
Exact Mass218.11
IUPAC Name2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid
SMILESCC1(CNCC(N)C(=O)O)CCCS1
InChIInChI=1S/C9H18N2O2S/c1-9(3-2-4-14-9)6-11-5-7(10)8(12)13/h7,11H,2-6,10H2,1H3,(H,12,13)
InChIKeyNOKOVSSKPHEETC-UHFFFAOYSA-N
XLogP0.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
The IUPAC name of 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid (CID 80743142) is 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid is CC1(CNCC(N)C(=O)O)CCCS1.
What is the InChIKey of 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
The InChIKey is NOKOVSSKPHEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S/c1-9(3-2-4-14-9)6-11-5-7(10)8(12)13/h7,11H,2-6,10H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid?
2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid has a molecular weight of 218.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylthiolan-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 80743142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).