2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid

C11H21NO2S — CID 70419188

IUPAC2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid
SMILESCC(N)(CC1C(C)(C)SC1(C)C)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-9(2)7(10(3,4)15-9)6-11(5,12)8(13)14/h7H,6,12H2,1-5H3,(H,13,14)
InChIKeyHMFCBWYFXMFNDQ-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.10
Rot. Bonds3

About 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid

2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid (PubChem CID 70419188) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid
PubChem CID70419188
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid
SMILESCC(N)(CC1C(C)(C)SC1(C)C)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-9(2)7(10(3,4)15-9)6-11(5,12)8(13)14/h7H,6,12H2,1-5H3,(H,13,14)
InChIKeyHMFCBWYFXMFNDQ-UHFFFAOYSA-N
XLogP2.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid?
The IUPAC name of 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid (CID 70419188) is 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid?
The canonical SMILES for 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid is CC(N)(CC1C(C)(C)SC1(C)C)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid?
The InChIKey is HMFCBWYFXMFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-9(2)7(10(3,4)15-9)6-11(5,12)8(13)14/h7H,6,12H2,1-5H3,(H,13,14).
What are the key properties of 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid?
2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid has a molecular weight of 231.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-3-(2,2,4,4-tetramethylthietan-3-yl)propanoic acid is sourced from PubChem (CID 70419188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).