tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

C30H56N2O7 — CID 169217783

About tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate

tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (PubChem CID 169217783) has the molecular formula C30H56N2O7 and a molecular weight of 556.79 g/mol. Its IUPAC name is tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

Molecular Properties

• Compound Name: tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
• PubChem CID: 169217783
• Molecular Formula: C30H56N2O7
• Molecular Weight: 556.79 g/mol
• Exact Mass: 556.41
• IUPAC Name: tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)O
• InChI: InChI=1S/C30H56N2O7/c1-29(2,3)38-27(35)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-26(34)32-24(22-23-25(31)33)28(36)39-30(4,5)37/h24,37H,6-23H2,1-5H3,(H2,31,33)(H,32,34)/t24-/m0/s1
• InChIKey: AHYLDLUYNMQZGP-DEOSSOPVSA-N
• XLogP: 5.59
• TPSA: 145.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.79
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The IUPAC name of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate (CID 169217783) is tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate.

What is the SMILES notation for tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The canonical SMILES for tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is CC(C)(C)OC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)OC(C)(C)O.

What is the InChIKey of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

The InChIKey is AHYLDLUYNMQZGP-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H56N2O7/c1-29(2,3)38-27(35)21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-26(34)32-24(22-23-25(31)33)28(36)39-30(4,5)37/h24,37H,6-23H2,1-5H3,(H2,31,33)(H,32,34)/t24-/m0/s1.

What are the key properties of tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate?

tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate has a molecular weight of 556.79 g/mol, XLogP of 5.59, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 18-[[(2S)-5-amino-1-(2-hydroxypropan-2-yloxy)-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate is sourced from PubChem (CID 169217783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).