2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid

C10H17N3O5 — CID 135293006

IUPAC2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)/C(=N\C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17N3O5/c1-10(2,3)18-9(17)12-8(11-6-14)13(4)5-7(15)16/h6H,5H2,1-4H3,(H,15,16)(H,11,12,14,17)
InChIKeyNZOPANIEGWEDSM-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.04
Rot. Bonds3

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

2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid (PubChem CID 135293006) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
PubChem CID135293006
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)/C(=N\C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H17N3O5/c1-10(2,3)18-9(17)12-8(11-6-14)13(4)5-7(15)16/h6H,5H2,1-4H3,(H,15,16)(H,11,12,14,17)
InChIKeyNZOPANIEGWEDSM-UHFFFAOYSA-N
XLogP0.04
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid (CID 135293006) is 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid is CN(CC(=O)O)/C(=N\C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
The InChIKey is NZOPANIEGWEDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O5/c1-10(2,3)18-9(17)12-8(11-6-14)13(4)5-7(15)16/h6H,5H2,1-4H3,(H,15,16)(H,11,12,14,17).
What are the key properties of 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid?
2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid has a molecular weight of 259.26 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-formyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-methylamino]acetic acid is sourced from PubChem (CID 135293006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).