methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate

C16H19N3O4 — CID 87040056

IUPACmethyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O4/c1-9(2)19-15(21)12-8-6-5-7-11(12)13(18-19)14(20)17-10(3)16(22)23-4/h5-10H,1-4H3,(H,17,20)/t10-/m0/s1
InChIKeyKGYJCKYHOCUPRY-JTQLQIEISA-N
MW317.35 g/mol
LogP1.27
Rot. Bonds4

About methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate

methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate (PubChem CID 87040056) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
PubChem CID87040056
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Namemethyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C16H19N3O4/c1-9(2)19-15(21)12-8-6-5-7-11(12)13(18-19)14(20)17-10(3)16(22)23-4/h5-10H,1-4H3,(H,17,20)/t10-/m0/s1
InChIKeyKGYJCKYHOCUPRY-JTQLQIEISA-N
XLogP1.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylpentan-2-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 86839446
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-[1-(4-methoxyphenyl)propyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 78798678
N-[4-[(2-methoxyacetyl)amino]phenyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46421233
4-oxo-3-propan-2-yl-N-[1-(3-propan-2-yloxyphenyl)ethyl]phthalazine-1-carboxamide
CID 46470773
(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51149613
N-(4-methylphenyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2664740
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
N-(benzenesulfonyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 87011272
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-[3-methyl-1-oxo-1-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]butan-2-yl]acetamide
CID 42888349

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate (CID 87040056) is methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)c1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate?
The InChIKey is KGYJCKYHOCUPRY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19N3O4/c1-9(2)19-15(21)12-8-6-5-7-11(12)13(18-19)14(20)17-10(3)16(22)23-4/h5-10H,1-4H3,(H,17,20)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate?
methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate has a molecular weight of 317.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]propanoate is sourced from PubChem (CID 87040056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).