sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate

C14H24N3NaO6 — CID 59404601

IUPACsodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
SMILESCN(CC(=O)[O-])/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C14H25N3O6.Na/c1-13(2,3)22-11(20)15-10(17(7)8-9(18)19)16-12(21)23-14(4,5)6;/h8H2,1-7H3,(H,18,19)(H,15,16,20,21);/q;+1/p-1
InChIKeyQICARFMYIGCQAD-UHFFFAOYSA-M
MW353.35 g/mol
LogP-2.51
Rot. Bonds2

About sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate

sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate (PubChem CID 59404601) has the molecular formula C14H24N3NaO6 and a molecular weight of 353.35 g/mol. Its IUPAC name is sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate.

Molecular Properties

Compound Namesodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
PubChem CID59404601
Molecular FormulaC14H24N3NaO6
Molecular Weight353.35 g/mol
Exact Mass353.16
IUPAC Namesodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate
SMILESCN(CC(=O)[O-])/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C14H25N3O6.Na/c1-13(2,3)22-11(20)15-10(17(7)8-9(18)19)16-12(21)23-14(4,5)6;/h8H2,1-7H3,(H,18,19)(H,15,16,20,21);/q;+1/p-1
InChIKeyQICARFMYIGCQAD-UHFFFAOYSA-M
XLogP-2.51
TPSA120.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The IUPAC name of sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate (CID 59404601) is sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate.
What is the SMILES notation for sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The canonical SMILES for sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate is CN(CC(=O)[O-])/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
The InChIKey is QICARFMYIGCQAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H25N3O6.Na/c1-13(2,3)22-11(20)15-10(17(7)8-9(18)19)16-12(21)23-14(4,5)6;/h8H2,1-7H3,(H,18,19)(H,15,16,20,21);/q;+1/p-1.
What are the key properties of sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate?
sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate has a molecular weight of 353.35 g/mol, XLogP of -2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetate is sourced from PubChem (CID 59404601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).