methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate

C27H40N2O11 — CID 134837645

About methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate

methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate (PubChem CID 134837645) has the molecular formula C27H40N2O11 and a molecular weight of 568.62 g/mol. Its IUPAC name is methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
• PubChem CID: 134837645
• Molecular Formula: C27H40N2O11
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.26
• IUPAC Name: methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](CON(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H40N2O11/c1-25(2,3)38-22(32)28(21(31)36-16-18-14-12-11-13-15-18)19(20(30)35-10)17-37-29(23(33)39-26(4,5)6)24(34)40-27(7,8)9/h11-15,19H,16-17H2,1-10H3/t19-/m0/s1
• InChIKey: IOKYGIPKWXINCN-IBGZPJMESA-N
• XLogP: 5.21
• TPSA: 147.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate (CID 134837645) is methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate is COC(=O)[C@H](CON(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate?

The InChIKey is IOKYGIPKWXINCN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H40N2O11/c1-25(2,3)38-22(32)28(21(31)36-16-18-14-12-11-13-15-18)19(20(30)35-10)17-37-29(23(33)39-26(4,5)6)24(34)40-27(7,8)9/h11-15,19H,16-17H2,1-10H3/t19-/m0/s1.

What are the key properties of methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate?

methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate has a molecular weight of 568.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate is sourced from PubChem (CID 134837645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).