2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid

C20H21N7O6S — CID 11879702

About 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 11879702) has the molecular formula C20H21N7O6S and a molecular weight of 487.50 g/mol. Its IUPAC name is 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
• PubChem CID: 11879702
• Molecular Formula: C20H21N7O6S
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.13
• IUPAC Name: 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid
• SMILES: O=C(O)CSCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1
• InChI: InChI=1S/C20H21N7O6S/c28-16(9-34-10-17(29)30)22-14-7-31-19-15(8-32-18(14)19)27-20(23-24-25-27)33-13-3-1-12(2-4-13)26-6-5-21-11-26/h1-6,11,14-15,18-19H,7-10H2,(H,22,28)(H,29,30)/t14-,15-,18+,19+/m0/s1
• InChIKey: JAICVPVFIQVJNA-ILRDRHFLSA-N
• XLogP: 0.29
• TPSA: 155.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid?

The IUPAC name of 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 11879702) is 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid.

What is the SMILES notation for 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid?

The canonical SMILES for 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2ccnc2)cc1.

What is the InChIKey of 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid?

The InChIKey is JAICVPVFIQVJNA-ILRDRHFLSA-N. The full InChI is InChI=1S/C20H21N7O6S/c28-16(9-34-10-17(29)30)22-14-7-31-19-15(8-32-18(14)19)27-20(23-24-25-27)33-13-3-1-12(2-4-13)26-6-5-21-11-26/h1-6,11,14-15,18-19H,7-10H2,(H,22,28)(H,29,30)/t14-,15-,18+,19+/m0/s1.

What are the key properties of 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid?

2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 487.50 g/mol, XLogP of 0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(3S,3aR,6S,6aR)-6-[5-(4-imidazol-1-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 11879702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).