sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate

C32H53N2NaO4 — CID 101365376

About sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate

sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate (PubChem CID 101365376) has the molecular formula C32H53N2NaO4 and a molecular weight of 552.78 g/mol. Its IUPAC name is sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate.

Molecular Properties

• Compound Name: sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate
• PubChem CID: 101365376
• Molecular Formula: C32H53N2NaO4
• Molecular Weight: 552.78 g/mol
• Exact Mass: 552.39
• IUPAC Name: sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate
• SMILES: CCCCCCCCCCC/C([O-])=N/[C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)O.[Na+]
• InChI: InChI=1S/C32H54N2O4.Na/c1-2-3-4-5-6-7-10-13-19-24-30(35)34-29(27-28-22-17-16-18-23-28)32(38)33-26-21-15-12-9-8-11-14-20-25-31(36)37;/h16-18,22-23,29H,2-15,19-21,24-27H2,1H3,(H,33,38)(H,34,35)(H,36,37);/q;+1/p-1/t29-;/m1./s1
• InChIKey: NXYJONVIOHSZBM-XXIQNXCHSA-M
• XLogP: 3.99
• TPSA: 101.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.78
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate?

The IUPAC name of sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate (CID 101365376) is sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate.

What is the SMILES notation for sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate?

The canonical SMILES for sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate is CCCCCCCCCCC/C([O-])=N/[C@H](Cc1ccccc1)C(=O)NCCCCCCCCCCC(=O)O.[Na+].

What is the InChIKey of sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate?

The InChIKey is NXYJONVIOHSZBM-XXIQNXCHSA-M. The full InChI is InChI=1S/C32H54N2O4.Na/c1-2-3-4-5-6-7-10-13-19-24-30(35)34-29(27-28-22-17-16-18-23-28)32(38)33-26-21-15-12-9-8-11-14-20-25-31(36)37;/h16-18,22-23,29H,2-15,19-21,24-27H2,1H3,(H,33,38)(H,34,35)(H,36,37);/q;+1/p-1/t29-;/m1./s1.

What are the key properties of sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate?

sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate has a molecular weight of 552.78 g/mol, XLogP of 3.99, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[(2R)-1-(10-carboxydecylamino)-1-oxo-3-phenylpropan-2-yl]dodecanimidate is sourced from PubChem (CID 101365376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).