3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid

C14H17NO5 — CID 53230825

IUPAC3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-9(14(19)20)15-13(18)11(8-12(16)17)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyZQIDVTXWUJKSQE-UHFFFAOYSA-N
MW279.29 g/mol
LogP0.91
Rot. Bonds7

About 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid

3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid (PubChem CID 53230825) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid
PubChem CID53230825
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-9(14(19)20)15-13(18)11(8-12(16)17)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyZQIDVTXWUJKSQE-UHFFFAOYSA-N
XLogP0.91
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid (CID 53230825) is 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid is CC(NC(=O)C(CC(=O)O)Cc1ccccc1)C(=O)O.
What is the InChIKey of 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid?
The InChIKey is ZQIDVTXWUJKSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(14(19)20)15-13(18)11(8-12(16)17)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid?
3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid has a molecular weight of 279.29 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(1-carboxyethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 53230825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).