tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate

C38H58N2O8 — CID 123571495

About tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate

tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate (PubChem CID 123571495) has the molecular formula C38H58N2O8 and a molecular weight of 670.89 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate
• PubChem CID: 123571495
• Molecular Formula: C38H58N2O8
• Molecular Weight: 670.89 g/mol
• Exact Mass: 670.42
• IUPAC Name: tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate
• SMILES: CCCCCCCC(=O)CCCCCCC=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)c1ncc(C)o1)[C@@](O)(CCO)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H58N2O8/c1-6-7-8-11-14-17-30(42)18-15-12-9-10-13-16-19-32(38(46,24-25-41)36(45)48-37(3,4)5)34(44)40-33(35-39-27-28(2)47-35)26-29-20-22-31(43)23-21-29/h16,19-23,27,32-33,41,43,46H,6-15,17-18,24-26H2,1-5H3,(H,40,44)/t32?,33-,38-/m0/s1
• InChIKey: INWAESPNROTBCG-FJLIVAQUSA-N
• XLogP: 6.99
• TPSA: 159.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.89
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate?

The IUPAC name of tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate (CID 123571495) is tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate.

What is the SMILES notation for tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate?

The canonical SMILES for tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate is CCCCCCCC(=O)CCCCCCC=CC(C(=O)N[C@@H](Cc1ccc(O)cc1)c1ncc(C)o1)[C@@](O)(CCO)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate?

The InChIKey is INWAESPNROTBCG-FJLIVAQUSA-N. The full InChI is InChI=1S/C38H58N2O8/c1-6-7-8-11-14-17-30(42)18-15-12-9-10-13-16-19-32(38(46,24-25-41)36(45)48-37(3,4)5)34(44)40-33(35-39-27-28(2)47-35)26-29-20-22-31(43)23-21-29/h16,19-23,27,32-33,41,43,46H,6-15,17-18,24-26H2,1-5H3,(H,40,44)/t32?,33-,38-/m0/s1.

What are the key properties of tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate?

tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate has a molecular weight of 670.89 g/mol, XLogP of 6.99, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-2-hydroxy-2-(2-hydroxyethyl)-3-[[(1S)-2-(4-hydroxyphenyl)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamoyl]-12-oxononadec-4-enoate is sourced from PubChem (CID 123571495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).