ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate

C27H31N3O12S — CID 98155625

About ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate

ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate (PubChem CID 98155625) has the molecular formula C27H31N3O12S and a molecular weight of 621.62 g/mol. Its IUPAC name is ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate
• PubChem CID: 98155625
• Molecular Formula: C27H31N3O12S
• Molecular Weight: 621.62 g/mol
• Exact Mass: 621.16
• IUPAC Name: ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate
• SMILES: CCOC(=O)C(=C(N)S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1nnc(-c2ccccc2)o1
• InChI: InChI=1S/C27H31N3O12S/c1-6-36-26(35)19(25-30-29-24(42-25)17-10-8-7-9-11-17)23(28)43-27-22(40-16(5)34)21(39-15(4)33)20(38-14(3)32)18(41-27)12-37-13(2)31/h7-11,18,20-22,27H,6,12,28H2,1-5H3/t18-,20-,21+,22-,27+/m0/s1
• InChIKey: XNTUSQNDVHKKKK-CHOXQVDLSA-N
• XLogP: 1.74
• TPSA: 205.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.62
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

The IUPAC name of ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate (CID 98155625) is ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate.

What is the SMILES notation for ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

The canonical SMILES for ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate is CCOC(=O)C(=C(N)S[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O)c1nnc(-c2ccccc2)o1.

What is the InChIKey of ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

The InChIKey is XNTUSQNDVHKKKK-CHOXQVDLSA-N. The full InChI is InChI=1S/C27H31N3O12S/c1-6-36-26(35)19(25-30-29-24(42-25)17-10-8-7-9-11-17)23(28)43-27-22(40-16(5)34)21(39-15(4)33)20(38-14(3)32)18(41-27)12-37-13(2)31/h7-11,18,20-22,27H,6,12,28H2,1-5H3/t18-,20-,21+,22-,27+/m0/s1.

What are the key properties of ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate?

ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate has a molecular weight of 621.62 g/mol, XLogP of 1.74, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-amino-2-(5-phenyl-1,3,4-oxadiazol-2-yl)-3-[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylprop-2-enoate is sourced from PubChem (CID 98155625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).