tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate

C27H50N2O9 — CID 73029640

About tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate

tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate (PubChem CID 73029640) has the molecular formula C27H50N2O9 and a molecular weight of 546.70 g/mol. Its IUPAC name is tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate
• PubChem CID: 73029640
• Molecular Formula: C27H50N2O9
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.35
• IUPAC Name: tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate
• SMILES: CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C(CO)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H50N2O9/c1-24(2,3)35-20(31)15-28(16-21(32)36-25(4,5)6)13-14-29(17-22(33)37-26(7,8)9)19(18-30)23(34)38-27(10,11)12/h19,30H,13-18H2,1-12H3
• InChIKey: PZAXIWKBZIVIJV-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?

The IUPAC name of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate (CID 73029640) is tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?

The canonical SMILES for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate is CC(C)(C)OC(=O)CN(CCN(CC(=O)OC(C)(C)C)C(CO)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?

The InChIKey is PZAXIWKBZIVIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2O9/c1-24(2,3)35-20(31)15-28(16-21(32)36-25(4,5)6)13-14-29(17-22(33)37-26(7,8)9)19(18-30)23(34)38-27(10,11)12/h19,30H,13-18H2,1-12H3.

What are the key properties of tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate?

tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate has a molecular weight of 546.70 g/mol, XLogP of 2.32, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 73029640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).