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

C14H15N3O5 — CID 9277699

IUPACmethyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C14H15N3O5/c1-17-13(20)9-6-4-3-5-8(9)11(16-17)12(19)15-10(7-18)14(21)22-2/h3-6,10,18H,7H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyUEDGINIBJIEAON-JTQLQIEISA-N
MW305.29 g/mol
LogP-0.80
Rot. Bonds4

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

methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate (PubChem CID 9277699) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate
PubChem CID9277699
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Namemethyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](CO)NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C14H15N3O5/c1-17-13(20)9-6-4-3-5-8(9)11(16-17)12(19)15-10(7-18)14(21)22-2/h3-6,10,18H,7H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyUEDGINIBJIEAON-JTQLQIEISA-N
XLogP-0.80
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-hydroxy-2-[(1-methylindazole-3-carbonyl)amino]propanoate
CID 103121157
3-methyl-N-[(2S)-6-methylheptan-2-yl]-4-oxophthalazine-1-carboxamide
CID 2644365
3-methyl-N-(6-methylheptan-2-yl)-4-oxophthalazine-1-carboxamide
CID 18777449
3-methyl-4-oxo-N-[(1R)-1-(4-phenylphenyl)ethyl]phthalazine-1-carboxamide
CID 7948827
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]propanoate
CID 9404569
N-[1-[2-(difluoromethoxy)phenyl]propyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 55672960
N-[(1R)-1-(furan-2-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9481891
N-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18110420
N-[(1R)-1-(3-chlorophenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7944572
3-methyl-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]-4-oxophthalazine-1-carboxamide
CID 7719211
3-methyl-4-oxo-N-prop-2-enylphthalazine-1-carboxamide
CID 2449801
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
CID 87040056

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate (CID 9277699) is methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate is COC(=O)[C@H](CO)NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate?
The InChIKey is UEDGINIBJIEAON-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15N3O5/c1-17-13(20)9-6-4-3-5-8(9)11(16-17)12(19)15-10(7-18)14(21)22-2/h3-6,10,18H,7H2,1-2H3,(H,15,19)/t10-/m0/s1.
What are the key properties of methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate?
methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate has a molecular weight of 305.29 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]propanoate is sourced from PubChem (CID 9277699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).