(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid

C14H15N3O4 — CID 107564057

IUPAC(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-2-5-10(14(20)21)15-13(19)11-8-6-3-4-7-9(8)12(18)17-16-11/h3-4,6-7,10H,2,5H2,1H3,(H,15,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyCXTVTCPIFAYZEO-JTQLQIEISA-N
MW289.29 g/mol
LogP0.91
Rot. Bonds5

About (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid

(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid (PubChem CID 107564057) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
PubChem CID107564057
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)O
InChIInChI=1S/C14H15N3O4/c1-2-5-10(14(20)21)15-13(19)11-8-6-3-4-7-9(8)12(18)17-16-11/h3-4,6-7,10H,2,5H2,1H3,(H,15,19)(H,17,18)(H,20,21)/t10-/m0/s1
InChIKeyCXTVTCPIFAYZEO-JTQLQIEISA-N
XLogP0.91
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid (CID 107564057) is (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid is CCC[C@H](NC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is CXTVTCPIFAYZEO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O4/c1-2-5-10(14(20)21)15-13(19)11-8-6-3-4-7-9(8)12(18)17-16-11/h3-4,6-7,10H,2,5H2,1H3,(H,15,19)(H,17,18)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid?
(2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-oxo-3H-phthalazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 107564057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).