3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid

C9H18N2O5S — CID 66165646

IUPAC3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H18N2O5S/c12-8(9(13)14)7-10-17(15,16)11-5-3-1-2-4-6-11/h8,10,12H,1-7H2,(H,13,14)
InChIKeyUMRZHTLKGSIPRL-UHFFFAOYSA-N
MW266.32 g/mol
LogP-0.86
Rot. Bonds5

About 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid

3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid (PubChem CID 66165646) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid
PubChem CID66165646
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid
SMILESO=C(O)C(O)CNS(=O)(=O)N1CCCCCC1
InChIInChI=1S/C9H18N2O5S/c12-8(9(13)14)7-10-17(15,16)11-5-3-1-2-4-6-11/h8,10,12H,1-7H2,(H,13,14)
InChIKeyUMRZHTLKGSIPRL-UHFFFAOYSA-N
XLogP-0.86
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid (CID 66165646) is 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid is O=C(O)C(O)CNS(=O)(=O)N1CCCCCC1.
What is the InChIKey of 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid?
The InChIKey is UMRZHTLKGSIPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c12-8(9(13)14)7-10-17(15,16)11-5-3-1-2-4-6-11/h8,10,12H,1-7H2,(H,13,14).
What are the key properties of 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid?
3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid has a molecular weight of 266.32 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 66165646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).