methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate

C23H25N3O5 — CID 9404569

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O5/c1-14(2)13-26-22(29)18-7-5-4-6-17(18)20(25-26)21(28)24-19(23(30)31-3)12-15-8-10-16(27)11-9-15/h4-11,14,19,27H,12-13H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyCJQWPVNJJPHUBL-IBGZPJMESA-N
MW423.47 g/mol
LogP2.27
Rot. Bonds7

About methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate (PubChem CID 9404569) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate
PubChem CID9404569
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O5/c1-14(2)13-26-22(29)18-7-5-4-6-17(18)20(25-26)21(28)24-19(23(30)31-3)12-15-8-10-16(27)11-9-15/h4-11,14,19,27H,12-13H2,1-3H3,(H,24,28)/t19-/m0/s1
InChIKeyCJQWPVNJJPHUBL-IBGZPJMESA-N
XLogP2.27
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methylpropyl)-4-oxo-N-phenylmethoxyphthalazine-1-carboxamide
CID 9227461
methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate
CID 9277699
N-[[4-(methylcarbamoyl)phenyl]methyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 55575710
3-(2-methylpropyl)-4-oxo-N-(4-propylphenyl)phthalazine-1-carboxamide
CID 9293948
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 9262899
N-(2-amino-1-cyclohexylethyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119591581
N-(3,4-dimethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51159012
N-(2-amino-5-methoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 119421583
N-[(2R)-2-(ethylamino)propyl]-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 120653191
methyl (2S)-2-[[10-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4-carbonyl]amino]-3-phenylpropanoate
CID 10461175
N-(3,5-dimethylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 3944118
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate (CID 9404569) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1nn(CC(C)C)c(=O)c2ccccc12.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate?
The InChIKey is CJQWPVNJJPHUBL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14(2)13-26-22(29)18-7-5-4-6-17(18)20(25-26)21(28)24-19(23(30)31-3)12-15-8-10-16(27)11-9-15/h4-11,14,19,27H,12-13H2,1-3H3,(H,24,28)/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 9404569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).