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

C8H15NO3S — CID 130593635

IUPAC2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(O)CN1CCCSCC1
InChIInChI=1S/C8H15NO3S/c10-7(8(11)12)6-9-2-1-4-13-5-3-9/h7,10H,1-6H2,(H,11,12)
InChIKeyDAGNPQOYQPPFQP-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.13
Rot. Bonds3

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

2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid (PubChem CID 130593635) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid
PubChem CID130593635
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(O)CN1CCCSCC1
InChIInChI=1S/C8H15NO3S/c10-7(8(11)12)6-9-2-1-4-13-5-3-9/h7,10H,1-6H2,(H,11,12)
InChIKeyDAGNPQOYQPPFQP-UHFFFAOYSA-N
XLogP-0.13
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Hydroxy-2-methyl-3-(1,4-thiazepan-4-yl)propanoic acid
CID 64470591
2-Hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
CID 127001317
2-Hydroxy-3-thiomorpholin-4-ylpropanoic acid
CID 130593607
2-Hydroxy-3-(3-methylthiomorpholin-4-yl)propanoic acid
CID 130593695
3-(2,6-Dimethylthiomorpholin-4-yl)-2-hydroxypropanoic acid
CID 130593697
2-Hydroxy-2-methyl-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
CID 130834839
2-Hydroxy-3-(6-methyl-1,4-thiazepan-4-yl)propanoic acid
CID 130948263
2-Hydroxy-3-(7-methyl-1,4-thiazepan-4-yl)propanoic acid
CID 131025879

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid (CID 130593635) is 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid is O=C(O)C(O)CN1CCCSCC1.
What is the InChIKey of 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is DAGNPQOYQPPFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c10-7(8(11)12)6-9-2-1-4-13-5-3-9/h7,10H,1-6H2,(H,11,12).
What are the key properties of 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid?
2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 205.28 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 130593635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).