sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid

C27H35N4NaO7 — CID 173131559

About sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid

sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid (PubChem CID 173131559) has the molecular formula C27H35N4NaO7 and a molecular weight of 550.59 g/mol. Its IUPAC name is sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid
• PubChem CID: 173131559
• Molecular Formula: C27H35N4NaO7
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.24
• IUPAC Name: sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid
• SMILES: CC(C)(C)OC(=O)NCC(C)(C)OC(=O)N=Cc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)O)cc1.[H-].[Na+]
• InChI: InChI=1S/C27H34N4O7.Na.H/c1-26(2,3)37-25(36)29-17-27(4,5)38-24(35)28-16-19-11-13-20(14-12-19)30-23(34)31-21(22(32)33)15-18-9-7-6-8-10-18;;/h6-14,16,21H,15,17H2,1-5H3,(H,29,36)(H,32,33)(H2,30,31,34);;/q;+1;-1
• InChIKey: GZUKBKYRXIYMTL-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 155.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid?

The IUPAC name of sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid (CID 173131559) is sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid.

What is the SMILES notation for sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid?

The canonical SMILES for sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)NCC(C)(C)OC(=O)N=Cc1ccc(NC(=O)NC(Cc2ccccc2)C(=O)O)cc1.[H-].[Na+].

What is the InChIKey of sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid?

The InChIKey is GZUKBKYRXIYMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O7.Na.H/c1-26(2,3)37-25(36)29-17-27(4,5)38-24(35)28-16-19-11-13-20(14-12-19)30-23(34)31-21(22(32)33)15-18-9-7-6-8-10-18;;/h6-14,16,21H,15,17H2,1-5H3,(H,29,36)(H,32,33)(H2,30,31,34);;/q;+1;-1.

What are the key properties of sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid?

sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 550.59 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;hydride;2-[[4-[[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxycarbonyliminomethyl]phenyl]carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 173131559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).