(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

C26H40N4O8 — CID 135872766

About (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid

(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (PubChem CID 135872766) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• PubChem CID: 135872766
• Molecular Formula: C26H40N4O8
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@H](Cc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C26H40N4O8/c1-24(2,3)36-21(33)28-20(29-22(34)37-25(4,5)6)27-17-13-11-12-16(14-17)15-18(19(31)32)30(10)23(35)38-26(7,8)9/h11-14,18H,15H2,1-10H3,(H,31,32)(H2,27,28,29,33,34)/t18-/m1/s1
• InChIKey: UXYMPQLHPBTBPV-GOSISDBHSA-N
• XLogP: 4.59
• TPSA: 155.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The IUPAC name of (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid (CID 135872766) is (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid.

What is the SMILES notation for (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The canonical SMILES for (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is CN(C(=O)OC(C)(C)C)[C@H](Cc1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)O.

What is the InChIKey of (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

The InChIKey is UXYMPQLHPBTBPV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-24(2,3)36-21(33)28-20(29-22(34)37-25(4,5)6)27-17-13-11-12-16(14-17)15-18(19(31)32)30(10)23(35)38-26(7,8)9/h11-14,18H,15H2,1-10H3,(H,31,32)(H2,27,28,29,33,34)/t18-/m1/s1.

What are the key properties of (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid?

(2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 4.59, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid is sourced from PubChem (CID 135872766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).