tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate

C38H52N2O6 — CID 101142996

About tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate

tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate (PubChem CID 101142996) has the molecular formula C38H52N2O6 and a molecular weight of 632.84 g/mol. Its IUPAC name is tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate
• PubChem CID: 101142996
• Molecular Formula: C38H52N2O6
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.38
• IUPAC Name: tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate
• SMILES: CC(=O)C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(C)=O)C(=O)OC(C)(C)C)c1c(C)cc(C)cc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H52N2O6/c1-21-15-23(3)31(24(4)16-21)33(39-19-29(27(7)41)35(43)45-37(9,10)11)34(32-25(5)17-22(2)18-26(32)6)40-20-30(28(8)42)36(44)46-38(12,13)14/h15-20,29-30,33-34H,1-14H3/b39-19+,40-20+/t29?,30?,33-,34-/m0/s1
• InChIKey: YHKZWZPNIKMZKF-KWGWXHOISA-N
• XLogP: 7.55
• TPSA: 111.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate?

The IUPAC name of tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate (CID 101142996) is tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate.

What is the SMILES notation for tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate?

The canonical SMILES for tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate is CC(=O)C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(C)=O)C(=O)OC(C)(C)C)c1c(C)cc(C)cc1C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate?

The InChIKey is YHKZWZPNIKMZKF-KWGWXHOISA-N. The full InChI is InChI=1S/C38H52N2O6/c1-21-15-23(3)31(24(4)16-21)33(39-19-29(27(7)41)35(43)45-37(9,10)11)34(32-25(5)17-22(2)18-26(32)6)40-20-30(28(8)42)36(44)46-38(12,13)14/h15-20,29-30,33-34H,1-14H3/b39-19+,40-20+/t29?,30?,33-,34-/m0/s1.

What are the key properties of tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate?

tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate has a molecular weight of 632.84 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(1S,2S)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxobutylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate is sourced from PubChem (CID 101142996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).