2-[cyclopropyl-[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]amino]propanoic acid

C18H18N2O5S — CID 119202414

IUPAC2-[cyclopropyl-[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]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C1CC1
InChIInChI=1S/C18H18N2O5S/c1-11(18(22)23)20(13-8-9-13)16(21)10-19-14-6-2-4-12-5-3-7-15(17(12)14)26(19,24)25/h2-7,11,13H,8-10H2,1H3,(H,22,23)
InChIKeyVACQBEWDTYBKGU-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.81
Rot. Bonds5

About 2-[cyclopropyl-[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]amino]propanoic acid

2-[cyclopropyl-[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]amino]propanoic acid (PubChem CID 119202414) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[cyclopropyl-[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]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[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]amino]propanoic acid
PubChem CID119202414
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name2-[cyclopropyl-[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]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C1CC1
InChIInChI=1S/C18H18N2O5S/c1-11(18(22)23)20(13-8-9-13)16(21)10-19-14-6-2-4-12-5-3-7-15(17(12)14)26(19,24)25/h2-7,11,13H,8-10H2,1H3,(H,22,23)
InChIKeyVACQBEWDTYBKGU-UHFFFAOYSA-N
XLogP1.81
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropyl-[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]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4770316
CID 4770316
CID 122239
CID 122239
CID 2099879
CID 2099879
CID 2347280
CID 2347280
CID 2435704
CID 2435704
CID 2444564
CID 2444564
CID 2969207
CID 2969207
CID 707260
CID 707260
CID 2448700
CID 2448700
CID 2962844
CID 2962844
CID 2962936
CID 2962936
CID 4040897
CID 4040897

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[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]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[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]amino]propanoic acid (CID 119202414) is 2-[cyclopropyl-[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]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[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]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[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]amino]propanoic acid is CC(C(=O)O)N(C(=O)CN1c2cccc3cccc(c23)S1(=O)=O)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[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]amino]propanoic acid?
The InChIKey is VACQBEWDTYBKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-11(18(22)23)20(13-8-9-13)16(21)10-19-14-6-2-4-12-5-3-7-15(17(12)14)26(19,24)25/h2-7,11,13H,8-10H2,1H3,(H,22,23).
What are the key properties of 2-[cyclopropyl-[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]amino]propanoic acid?
2-[cyclopropyl-[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]amino]propanoic acid has a molecular weight of 374.42 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[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]amino]propanoic acid is sourced from PubChem (CID 119202414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).