methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate

C26H40N4O8 — CID 12012207

About methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate

methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate (PubChem CID 12012207) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
• PubChem CID: 12012207
• Molecular Formula: C26H40N4O8
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate
• SMILES: COC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C26H40N4O8/c1-25(2,3)37-22(32)28-21(29-23(33)38-26(4,5)6)27-16-12-15-19(20(31)35-8)30(7)24(34)36-17-18-13-10-9-11-14-18/h9-11,13-14,19H,12,15-17H2,1-8H3,(H2,27,28,29,32,33)/t19-/m0/s1
• InChIKey: YWTFXEKSJMSTJV-IBGZPJMESA-N
• XLogP: 3.98
• TPSA: 144.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?

The IUPAC name of methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate (CID 12012207) is methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate.

What is the SMILES notation for methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?

The canonical SMILES for methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate is COC(=O)[C@H](CCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N(C)C(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?

The InChIKey is YWTFXEKSJMSTJV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H40N4O8/c1-25(2,3)37-22(32)28-21(29-23(33)38-26(4,5)6)27-16-12-15-19(20(31)35-8)30(7)24(34)36-17-18-13-10-9-11-14-18/h9-11,13-14,19H,12,15-17H2,1-8H3,(H2,27,28,29,32,33)/t19-/m0/s1.

What are the key properties of methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate?

methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate has a molecular weight of 536.63 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[methyl(phenylmethoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 12012207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).