methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate

C27H30N2O6S — CID 71293067

About methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate

methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate (PubChem CID 71293067) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate
• PubChem CID: 71293067
• Molecular Formula: C27H30N2O6S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.18
• IUPAC Name: methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate
• SMILES: COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1
• InChI: InChI=1S/C27H30N2O6S/c1-16(2)13-20(24(30)26(32)33-3)29-25(31)23-15-28-27(36-23)34-19-10-12-22-18(14-19)9-11-21(35-22)17-7-5-4-6-8-17/h4-8,10,12,14-16,20-21,24,30H,9,11,13H2,1-3H3,(H,29,31)/t20-,21-,24+/m0/s1
• InChIKey: QUZWTDWUXSIEAR-AWRGLXIESA-N
• XLogP: 4.68
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate?

The IUPAC name of methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate (CID 71293067) is methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate.

What is the SMILES notation for methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate?

The canonical SMILES for methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate is COC(=O)[C@H](O)[C@H](CC(C)C)NC(=O)c1cnc(Oc2ccc3c(c2)CC[C@@H](c2ccccc2)O3)s1.

What is the InChIKey of methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate?

The InChIKey is QUZWTDWUXSIEAR-AWRGLXIESA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-16(2)13-20(24(30)26(32)33-3)29-25(31)23-15-28-27(36-23)34-19-10-12-22-18(14-19)9-11-21(35-22)17-7-5-4-6-8-17/h4-8,10,12,14-16,20-21,24,30H,9,11,13H2,1-3H3,(H,29,31)/t20-,21-,24+/m0/s1.

What are the key properties of methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate?

methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate has a molecular weight of 510.61 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S)-2-hydroxy-5-methyl-3-[[2-[[(2S)-2-phenyl-3,4-dihydro-2H-chromen-6-yl]oxy]-1,3-thiazole-5-carbonyl]amino]hexanoate is sourced from PubChem (CID 71293067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).