4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid

C12H19NO9 — CID 122603255

IUPAC4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid
SMILESCCOC(CC(=O)O)(OCC)C(=O)OC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H19NO9/c1-3-20-12(21-4-2,6-9(16)17)11(19)22-10(18)7(13)5-8(14)15/h7H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBFVMHSMJDQTKBF-UHFFFAOYSA-N
MW321.28 g/mol
LogP-0.90
Rot. Bonds10

About 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid

4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid (PubChem CID 122603255) has the molecular formula C12H19NO9 and a molecular weight of 321.28 g/mol. Its IUPAC name is 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid
PubChem CID122603255
Molecular FormulaC12H19NO9
Molecular Weight321.28 g/mol
Exact Mass321.11
IUPAC Name4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid
SMILESCCOC(CC(=O)O)(OCC)C(=O)OC(=O)C(N)CC(=O)O
InChIInChI=1S/C12H19NO9/c1-3-20-12(21-4-2,6-9(16)17)11(19)22-10(18)7(13)5-8(14)15/h7H,3-6,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyBFVMHSMJDQTKBF-UHFFFAOYSA-N
XLogP-0.90
TPSA162.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid?
The IUPAC name of 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid (CID 122603255) is 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid is CCOC(CC(=O)O)(OCC)C(=O)OC(=O)C(N)CC(=O)O.
What is the InChIKey of 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid?
The InChIKey is BFVMHSMJDQTKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO9/c1-3-20-12(21-4-2,6-9(16)17)11(19)22-10(18)7(13)5-8(14)15/h7H,3-6,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid?
4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid has a molecular weight of 321.28 g/mol, XLogP of -0.90, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-carboxypropanoyl)oxy-3,3-diethoxy-4-oxobutanoic acid is sourced from PubChem (CID 122603255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).