(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid

C17H21N3O4 — CID 120615453

IUPAC(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-3-4-9-13(17(23)24)18-15(21)10-14-11-7-5-6-8-12(11)16(22)20(2)19-14/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,23,24)/t13-/m0/s1
InChIKeyNKCPAEXQAFBBOY-ZDUSSCGKSA-N
MW331.37 g/mol
LogP1.24
Rot. Bonds7

About (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid

(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid (PubChem CID 120615453) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid
PubChem CID120615453
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)O
InChIInChI=1S/C17H21N3O4/c1-3-4-9-13(17(23)24)18-15(21)10-14-11-7-5-6-8-12(11)16(22)20(2)19-14/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,23,24)/t13-/m0/s1
InChIKeyNKCPAEXQAFBBOY-ZDUSSCGKSA-N
XLogP1.24
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid with MolForge

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Related Compounds

4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid
CID 120546558
2-(3-methyl-4-oxophthalazin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9301808
N-[1-(3-fluorophenyl)propan-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 166209428
(2S)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]hexanoic acid
CID 40637276
N-[2-(methylamino)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 120831381
2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178
N-(4-ethoxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 7578327
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 26442487
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666
N-(3-benzoylphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17122264
N-[3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]benzamide
CID 55796721
N-(2-butan-2-ylphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 16604825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid (CID 120615453) is (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid?
The InChIKey is NKCPAEXQAFBBOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-4-9-13(17(23)24)18-15(21)10-14-11-7-5-6-8-12(11)16(22)20(2)19-14/h5-8,13H,3-4,9-10H2,1-2H3,(H,18,21)(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid?
(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 120615453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).