(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid

C13H13N3O5 — CID 107822736

IUPAC(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid
SMILESO=C(N[C@H](CCO)C(=O)O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H13N3O5/c17-6-5-9(13(20)21)14-12(19)10-7-3-1-2-4-8(7)11(18)16-15-10/h1-4,9,17H,5-6H2,(H,14,19)(H,16,18)(H,20,21)/t9-/m1/s1
InChIKeyUMSSPQROJFLILN-SECBINFHSA-N
MW291.26 g/mol
LogP-0.51
Rot. Bonds5

About (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid

(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid (PubChem CID 107822736) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid
PubChem CID107822736
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid
SMILESO=C(N[C@H](CCO)C(=O)O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C13H13N3O5/c17-6-5-9(13(20)21)14-12(19)10-7-3-1-2-4-8(7)11(18)16-15-10/h1-4,9,17H,5-6H2,(H,14,19)(H,16,18)(H,20,21)/t9-/m1/s1
InChIKeyUMSSPQROJFLILN-SECBINFHSA-N
XLogP-0.51
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid?
The IUPAC name of (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid (CID 107822736) is (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid is O=C(N[C@H](CCO)C(=O)O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid?
The InChIKey is UMSSPQROJFLILN-SECBINFHSA-N. The full InChI is InChI=1S/C13H13N3O5/c17-6-5-9(13(20)21)14-12(19)10-7-3-1-2-4-8(7)11(18)16-15-10/h1-4,9,17H,5-6H2,(H,14,19)(H,16,18)(H,20,21)/t9-/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid?
(2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid has a molecular weight of 291.26 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 107822736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).