(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid

C13H14N2O4 — CID 107821221

IUPAC(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)C1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H14N2O4/c14-11(16)6-10(13(18)19)15-12(17)9-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/t9?,10-/m1/s1
InChIKeyLIYJGYFXTRTEBR-QVDQXJPCSA-N
MW262.27 g/mol
LogP-0.23
Rot. Bonds5

About (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid

(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid (PubChem CID 107821221) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
PubChem CID107821221
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)C[C@@H](NC(=O)C1Cc2ccccc21)C(=O)O
InChIInChI=1S/C13H14N2O4/c14-11(16)6-10(13(18)19)15-12(17)9-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/t9?,10-/m1/s1
InChIKeyLIYJGYFXTRTEBR-QVDQXJPCSA-N
XLogP-0.23
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid (CID 107821221) is (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid is NC(=O)C[C@@H](NC(=O)C1Cc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid?
The InChIKey is LIYJGYFXTRTEBR-QVDQXJPCSA-N. The full InChI is InChI=1S/C13H14N2O4/c14-11(16)6-10(13(18)19)15-12(17)9-5-7-3-1-2-4-8(7)9/h1-4,9-10H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/t9?,10-/m1/s1.
What are the key properties of (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid?
(2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid has a molecular weight of 262.27 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-amino-2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 107821221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).