3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid

C18H20N2O5S — CID 119206930

IUPAC3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H20N2O5S/c1-12(2)19(10-9-17(22)23)16(21)11-20-14-7-3-5-13-6-4-8-15(18(13)14)26(20,24)25/h3-8,12H,9-11H2,1-2H3,(H,22,23)
InChIKeyLKWOSTOVUAFODH-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.06
Rot. Bonds6

About 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 119206930) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID119206930
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O
InChIInChI=1S/C18H20N2O5S/c1-12(2)19(10-9-17(22)23)16(21)11-20-14-7-3-5-13-6-4-8-15(18(13)14)26(20,24)25/h3-8,12H,9-11H2,1-2H3,(H,22,23)
InChIKeyLKWOSTOVUAFODH-UHFFFAOYSA-N
XLogP2.06
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 119206930) is 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CN1c2cccc3cccc(c23)S1(=O)=O.
What is the InChIKey of 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is LKWOSTOVUAFODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-12(2)19(10-9-17(22)23)16(21)11-20-14-7-3-5-13-6-4-8-15(18(13)14)26(20,24)25/h3-8,12H,9-11H2,1-2H3,(H,22,23).
What are the key properties of 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 376.43 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 119206930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).