3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid

C12H17NO5 — CID 18794914

IUPAC3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid
SMILESCCOC(=O)c1ccc(CC(C(=O)O)C(C)N)o1
InChIInChI=1S/C12H17NO5/c1-3-17-12(16)10-5-4-8(18-10)6-9(7(2)13)11(14)15/h4-5,7,9H,3,6,13H2,1-2H3,(H,14,15)
InChIKeyVHZPDTGWRXKDQL-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.05
Rot. Bonds6

About 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid

3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid (PubChem CID 18794914) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid
PubChem CID18794914
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid
SMILESCCOC(=O)c1ccc(CC(C(=O)O)C(C)N)o1
InChIInChI=1S/C12H17NO5/c1-3-17-12(16)10-5-4-8(18-10)6-9(7(2)13)11(14)15/h4-5,7,9H,3,6,13H2,1-2H3,(H,14,15)
InChIKeyVHZPDTGWRXKDQL-UHFFFAOYSA-N
XLogP1.05
TPSA102.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid?
The IUPAC name of 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid (CID 18794914) is 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid.
What is the SMILES notation for 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid?
The canonical SMILES for 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid is CCOC(=O)c1ccc(CC(C(=O)O)C(C)N)o1.
What is the InChIKey of 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid?
The InChIKey is VHZPDTGWRXKDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-17-12(16)10-5-4-8(18-10)6-9(7(2)13)11(14)15/h4-5,7,9H,3,6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid?
3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid has a molecular weight of 255.27 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(5-ethoxycarbonylfuran-2-yl)methyl]butanoic acid is sourced from PubChem (CID 18794914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).