tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate

C43H67NO9 — CID 123303760

About tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate

tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate (PubChem CID 123303760) has the molecular formula C43H67NO9 and a molecular weight of 742.01 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate
• PubChem CID: 123303760
• Molecular Formula: C43H67NO9
• Molecular Weight: 742.01 g/mol
• Exact Mass: 741.48
• IUPAC Name: tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CCO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C43H67NO9/c1-9-11-13-16-19-22-34(46)23-20-17-14-15-18-21-24-36(43(50,29-30-45)40(49)53-42(6,7)8)38(47)44-37(39(48)52-41(3,4)5)32-33-25-27-35(28-26-33)51-31-12-10-2/h21,24-28,36-37,45,50H,9,11,13-20,22-23,29-32H2,1-8H3,(H,44,47)/t36-,37+,43+/m1/s1
• InChIKey: IYDSLQIAARQWGD-YWYFBRAESA-N
• XLogP: 7.36
• TPSA: 148.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.01
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?

The IUPAC name of tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate (CID 123303760) is tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate.

What is the SMILES notation for tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?

The canonical SMILES for tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CCO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?

The InChIKey is IYDSLQIAARQWGD-YWYFBRAESA-N. The full InChI is InChI=1S/C43H67NO9/c1-9-11-13-16-19-22-34(46)23-20-17-14-15-18-21-24-36(43(50,29-30-45)40(49)53-42(6,7)8)38(47)44-37(39(48)52-41(3,4)5)32-33-25-27-35(28-26-33)51-31-12-10-2/h21,24-28,36-37,45,50H,9,11,13-20,22-23,29-32H2,1-8H3,(H,44,47)/t36-,37+,43+/m1/s1.

What are the key properties of tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate?

tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate has a molecular weight of 742.01 g/mol, XLogP of 7.36, 25 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamoyl]-2-hydroxy-2-(2-hydroxyethyl)-12-oxononadec-4-enoate is sourced from PubChem (CID 123303760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).