(2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid

C23H22N4O5S — CID 91141891

IUPAC(2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid
SMILESCCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c23)C1
InChIInChI=1S/C23H22N4O5S/c1-2-32-18(29)9-8-17(28)27-11-10-15-16(12-27)33-22-19(15)21(24-13-25-22)26-20(23(30)31)14-6-4-3-5-7-14/h3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,24,25,26)/t20-/m0/s1
InChIKeyOPSGTDJWMBXIOZ-FQEVSTJZSA-N
MW466.52 g/mol
LogP2.93
Rot. Bonds7

About (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid

(2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid (PubChem CID 91141891) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid
PubChem CID91141891
Molecular FormulaC23H22N4O5S
Molecular Weight466.52 g/mol
Exact Mass466.13
IUPAC Name(2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid
SMILESCCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c23)C1
InChIInChI=1S/C23H22N4O5S/c1-2-32-18(29)9-8-17(28)27-11-10-15-16(12-27)33-22-19(15)21(24-13-25-22)26-20(23(30)31)14-6-4-3-5-7-14/h3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,24,25,26)/t20-/m0/s1
InChIKeyOPSGTDJWMBXIOZ-FQEVSTJZSA-N
XLogP2.93
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid (CID 91141891) is (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid is CCOC(=O)C=CC(=O)N1CCc2c(sc3ncnc(N[C@H](C(=O)O)c4ccccc4)c23)C1.
What is the InChIKey of (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid?
The InChIKey is OPSGTDJWMBXIOZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-2-32-18(29)9-8-17(28)27-11-10-15-16(12-27)33-22-19(15)21(24-13-25-22)26-20(23(30)31)14-6-4-3-5-7-14/h3-9,13,20H,2,10-12H2,1H3,(H,30,31)(H,24,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid?
(2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid has a molecular weight of 466.52 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[11-(4-ethoxy-4-oxobut-2-enoyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]amino]-2-phenylacetic acid is sourced from PubChem (CID 91141891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).