benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate

C27H42N2O8 — CID 67506291

About benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate

benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate (PubChem CID 67506291) has the molecular formula C27H42N2O8 and a molecular weight of 522.64 g/mol. Its IUPAC name is benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
• PubChem CID: 67506291
• Molecular Formula: C27H42N2O8
• Molecular Weight: 522.64 g/mol
• Exact Mass: 522.29
• IUPAC Name: benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate
• SMILES: CCOC(=O)[C@@H](C)NCCC[C@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H42N2O8/c1-9-34-22(30)19(2)28-17-13-16-21(23(31)35-18-20-14-11-10-12-15-20)29(24(32)36-26(3,4)5)25(33)37-27(6,7)8/h10-12,14-15,19,21,28H,9,13,16-18H2,1-8H3/t19-,21-/m1/s1
• InChIKey: KGFPWXPJHSMZMU-TZIWHRDSSA-N
• XLogP: 4.59
• TPSA: 120.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.64
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate?

The IUPAC name of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate (CID 67506291) is benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate.

What is the SMILES notation for benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate?

The canonical SMILES for benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate is CCOC(=O)[C@@H](C)NCCC[C@H](C(=O)OCc1ccccc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate?

The InChIKey is KGFPWXPJHSMZMU-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H42N2O8/c1-9-34-22(30)19(2)28-17-13-16-21(23(31)35-18-20-14-11-10-12-15-20)29(24(32)36-26(3,4)5)25(33)37-27(6,7)8/h10-12,14-15,19,21,28H,9,13,16-18H2,1-8H3/t19-,21-/m1/s1.

What are the key properties of benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate?

benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate has a molecular weight of 522.64 g/mol, XLogP of 4.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]pentanoate is sourced from PubChem (CID 67506291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).