S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate

C25H35N3O9S — CID 134917573

IUPACS-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@H](C)C(=O)S[C@@H](C)C(=O)N[C@H](C)C(N)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C25H35N3O9S/c1-12(21(26)30)27-22(31)14(3)38-23(32)13(2)35-20-18(28-15(4)29)25(33-5)36-17-11-34-24(37-19(17)20)16-9-7-6-8-10-16/h6-10,12-14,17-20,24-25H,11H2,1-5H3,(H2,26,30)(H,27,31)(H,28,29)/t12-,13-,14+,17-,18+,19-,20-,24-,25+/m1/s1
InChIKeyFKLKGMIXASWGRE-VZQFYAFTSA-N
MW553.63 g/mol
LogP0.39
Rot. Bonds10

About S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate

S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate (PubChem CID 134917573) has the molecular formula C25H35N3O9S and a molecular weight of 553.63 g/mol. Its IUPAC name is S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate
PubChem CID134917573
Molecular FormulaC25H35N3O9S
Molecular Weight553.63 g/mol
Exact Mass553.21
IUPAC NameS-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@H](C)C(=O)S[C@@H](C)C(=O)N[C@H](C)C(N)=O)[C@@H]1NC(C)=O
InChIInChI=1S/C25H35N3O9S/c1-12(21(26)30)27-22(31)14(3)38-23(32)13(2)35-20-18(28-15(4)29)25(33-5)36-17-11-34-24(37-19(17)20)16-9-7-6-8-10-16/h6-10,12-14,17-20,24-25H,11H2,1-5H3,(H2,26,30)(H,27,31)(H,28,29)/t12-,13-,14+,17-,18+,19-,20-,24-,25+/m1/s1
InChIKeyFKLKGMIXASWGRE-VZQFYAFTSA-N
XLogP0.39
TPSA164.51 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.63
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate?
The IUPAC name of S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate (CID 134917573) is S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate.
What is the SMILES notation for S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate?
The canonical SMILES for S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@H](C)C(=O)S[C@@H](C)C(=O)N[C@H](C)C(N)=O)[C@@H]1NC(C)=O.
What is the InChIKey of S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate?
The InChIKey is FKLKGMIXASWGRE-VZQFYAFTSA-N. The full InChI is InChI=1S/C25H35N3O9S/c1-12(21(26)30)27-22(31)14(3)38-23(32)13(2)35-20-18(28-15(4)29)25(33-5)36-17-11-34-24(37-19(17)20)16-9-7-6-8-10-16/h6-10,12-14,17-20,24-25H,11H2,1-5H3,(H2,26,30)(H,27,31)(H,28,29)/t12-,13-,14+,17-,18+,19-,20-,24-,25+/m1/s1.
What are the key properties of S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate?
S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate has a molecular weight of 553.63 g/mol, XLogP of 0.39, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl] (2R)-2-[[(2R,4aR,6S,7S,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]propanethioate is sourced from PubChem (CID 134917573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).