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

C8H15NO4S — CID 127001317

IUPAC2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(O)CN1CCCS(=O)CC1
InChIInChI=1S/C8H15NO4S/c10-7(8(11)12)6-9-2-1-4-14(13)5-3-9/h7,10H,1-6H2,(H,11,12)
InChIKeyASEYOILWNNCOQA-UHFFFAOYSA-N
MW221.28 g/mol
LogP-1.11
Rot. Bonds3

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

2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid (PubChem CID 127001317) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
PubChem CID127001317
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(O)CN1CCCS(=O)CC1
InChIInChI=1S/C8H15NO4S/c10-7(8(11)12)6-9-2-1-4-14(13)5-3-9/h7,10H,1-6H2,(H,11,12)
InChIKeyASEYOILWNNCOQA-UHFFFAOYSA-N
XLogP-1.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid (CID 127001317) is 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid is O=C(O)C(O)CN1CCCS(=O)CC1.
What is the InChIKey of 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is ASEYOILWNNCOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c10-7(8(11)12)6-9-2-1-4-14(13)5-3-9/h7,10H,1-6H2,(H,11,12).
What are the key properties of 2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid?
2-hydroxy-3-(1-oxo-1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 221.28 g/mol, XLogP of -1.11, 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-oxo-1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 127001317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).