3-amino-2-propan-2-ylsulfanylpropanoic acid

C6H13NO2S — CID 64695846

IUPAC3-amino-2-propan-2-ylsulfanylpropanoic acid
SMILESCC(C)SC(CN)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-4(2)10-5(3-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyXKGLPCQHXNXQLV-UHFFFAOYSA-N
MW163.24 g/mol
LogP0.54
Rot. Bonds4

About 3-amino-2-propan-2-ylsulfanylpropanoic acid

3-amino-2-propan-2-ylsulfanylpropanoic acid (PubChem CID 64695846) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-amino-2-propan-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-propan-2-ylsulfanylpropanoic acid
PubChem CID64695846
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name3-amino-2-propan-2-ylsulfanylpropanoic acid
SMILESCC(C)SC(CN)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-4(2)10-5(3-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)
InChIKeyXKGLPCQHXNXQLV-UHFFFAOYSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-propan-2-ylsulfanylpropanoic acid?
The IUPAC name of 3-amino-2-propan-2-ylsulfanylpropanoic acid (CID 64695846) is 3-amino-2-propan-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-amino-2-propan-2-ylsulfanylpropanoic acid?
The canonical SMILES for 3-amino-2-propan-2-ylsulfanylpropanoic acid is CC(C)SC(CN)C(=O)O.
What is the InChIKey of 3-amino-2-propan-2-ylsulfanylpropanoic acid?
The InChIKey is XKGLPCQHXNXQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-4(2)10-5(3-7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9).
What are the key properties of 3-amino-2-propan-2-ylsulfanylpropanoic acid?
3-amino-2-propan-2-ylsulfanylpropanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-propan-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 64695846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).