2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid

C13H23N3O6 — CID 87815486

IUPAC2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
SMILES[H]/N=C(/N(OC(=O)C(C)C)C(=O)OCCC)N(C)C(C)C(=O)O
InChIInChI=1S/C13H23N3O6/c1-6-7-21-13(20)16(22-11(19)8(2)3)12(14)15(5)9(4)10(17)18/h8-9,14H,6-7H2,1-5H3,(H,17,18)/b14-12+
InChIKeyIAZXXIXSRFQQME-WYMLVPIESA-N
MW317.34 g/mol
LogP1.29
Rot. Bonds5

About 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid

2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid (PubChem CID 87815486) has the molecular formula C13H23N3O6 and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
PubChem CID87815486
Molecular FormulaC13H23N3O6
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Name2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid
SMILES[H]/N=C(/N(OC(=O)C(C)C)C(=O)OCCC)N(C)C(C)C(=O)O
InChIInChI=1S/C13H23N3O6/c1-6-7-21-13(20)16(22-11(19)8(2)3)12(14)15(5)9(4)10(17)18/h8-9,14H,6-7H2,1-5H3,(H,17,18)/b14-12+
InChIKeyIAZXXIXSRFQQME-WYMLVPIESA-N
XLogP1.29
TPSA120.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid (CID 87815486) is 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid is [H]/N=C(/N(OC(=O)C(C)C)C(=O)OCCC)N(C)C(C)C(=O)O.
What is the InChIKey of 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
The InChIKey is IAZXXIXSRFQQME-WYMLVPIESA-N. The full InChI is InChI=1S/C13H23N3O6/c1-6-7-21-13(20)16(22-11(19)8(2)3)12(14)15(5)9(4)10(17)18/h8-9,14H,6-7H2,1-5H3,(H,17,18)/b14-12+.
What are the key properties of 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid?
2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid has a molecular weight of 317.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[N-(2-methylpropanoyloxy)-N-propoxycarbonylcarbamimidoyl]amino]propanoic acid is sourced from PubChem (CID 87815486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).