2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid

C10H19NO3S — CID 130834839

IUPAC2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
SMILESCC1CCN(CC(C)(O)C(=O)O)CCS1
InChIInChI=1S/C10H19NO3S/c1-8-3-4-11(5-6-15-8)7-10(2,14)9(12)13/h8,14H,3-7H2,1-2H3,(H,12,13)
InChIKeyUJKBAKXXJNNXOH-UHFFFAOYSA-N
MW233.33 g/mol
LogP0.65
Rot. Bonds3

About 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid

2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid (PubChem CID 130834839) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
PubChem CID130834839
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Name2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
SMILESCC1CCN(CC(C)(O)C(=O)O)CCS1
InChIInChI=1S/C10H19NO3S/c1-8-3-4-11(5-6-15-8)7-10(2,14)9(12)13/h8,14H,3-7H2,1-2H3,(H,12,13)
InChIKeyUJKBAKXXJNNXOH-UHFFFAOYSA-N
XLogP0.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid (CID 130834839) is 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid is CC1CCN(CC(C)(O)C(=O)O)CCS1.
What is the InChIKey of 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is UJKBAKXXJNNXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-8-3-4-11(5-6-15-8)7-10(2,14)9(12)13/h8,14H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid?
2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 233.33 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 130834839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).