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

C14H25N3O6 — CID 59404602

IUPAC2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O6/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)
InChIKeyPFDRUNZXNHFYDI-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.82
Rot. Bonds2

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

2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid (PubChem CID 59404602) has the molecular formula C14H25N3O6 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
PubChem CID59404602
Molecular FormulaC14H25N3O6
Molecular Weight331.37 g/mol
Exact Mass331.17
IUPAC Name2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O6/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)
InChIKeyPFDRUNZXNHFYDI-UHFFFAOYSA-N
XLogP1.82
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid (CID 59404602) is 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid is CN(CC(=O)O)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
The InChIKey is PFDRUNZXNHFYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O6/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).
What are the key properties of 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid has a molecular weight of 331.37 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid is sourced from PubChem (CID 59404602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).