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

C11H20N2O4S — CID 114083679

IUPAC2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(CN1CCCS(=O)(=O)CC1)NC1CC1
InChIInChI=1S/C11H20N2O4S/c14-11(15)10(12-9-2-3-9)8-13-4-1-6-18(16,17)7-5-13/h9-10,12H,1-8H2,(H,14,15)
InChIKeyBPJSVTXKQYLULE-UHFFFAOYSA-N
MW276.36 g/mol
LogP-0.69
Rot. Bonds5

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

2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid (PubChem CID 114083679) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid
PubChem CID114083679
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid
SMILESO=C(O)C(CN1CCCS(=O)(=O)CC1)NC1CC1
InChIInChI=1S/C11H20N2O4S/c14-11(15)10(12-9-2-3-9)8-13-4-1-6-18(16,17)7-5-13/h9-10,12H,1-8H2,(H,14,15)
InChIKeyBPJSVTXKQYLULE-UHFFFAOYSA-N
XLogP-0.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid?
The IUPAC name of 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid (CID 114083679) is 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid is O=C(O)C(CN1CCCS(=O)(=O)CC1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid?
The InChIKey is BPJSVTXKQYLULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c14-11(15)10(12-9-2-3-9)8-13-4-1-6-18(16,17)7-5-13/h9-10,12H,1-8H2,(H,14,15).
What are the key properties of 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid?
2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid has a molecular weight of 276.36 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-3-(1,1-dioxo-1,4-thiazepan-4-yl)propanoic acid is sourced from PubChem (CID 114083679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).