4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate

C16H18N3O4- — CID 2689870

IUPAC4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
SMILESCCC[C@H](C)NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-3-6-10(2)17-13(20)9-19-15(21)12-8-5-4-7-11(12)14(18-19)16(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,20)(H,22,23)/p-1/t10-/m0/s1
InChIKeyAMQZFZQYEIHPBP-JTQLQIEISA-M
MW316.34 g/mol
LogP0.06
Rot. Bonds6

About 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate

4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate (PubChem CID 2689870) has the molecular formula C16H18N3O4- and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate.

Molecular Properties

Compound Name4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
PubChem CID2689870
Molecular FormulaC16H18N3O4-
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
SMILESCCC[C@H](C)NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C16H19N3O4/c1-3-6-10(2)17-13(20)9-19-15(21)12-8-5-4-7-11(12)14(18-19)16(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,20)(H,22,23)/p-1/t10-/m0/s1
InChIKeyAMQZFZQYEIHPBP-JTQLQIEISA-M
XLogP0.06
TPSA104.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2362694
3-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2394049
3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7991707
N-[(2S)-butan-2-yl]-2-(1-oxophthalazin-2-yl)acetamide
CID 9369028
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329
3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2390214
3-[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2549677
3-[2-[1-(2-methylphenyl)ethylamino]-2-oxoethyl]-4-oxophthalazine-1-carboxamide
CID 18192278
3-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 7041520
3-[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2399947

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate?
The IUPAC name of 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate (CID 2689870) is 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate.
What is the SMILES notation for 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate?
The canonical SMILES for 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate is CCC[C@H](C)NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate?
The InChIKey is AMQZFZQYEIHPBP-JTQLQIEISA-M. The full InChI is InChI=1S/C16H19N3O4/c1-3-6-10(2)17-13(20)9-19-15(21)12-8-5-4-7-11(12)14(18-19)16(22)23/h4-5,7-8,10H,3,6,9H2,1-2H3,(H,17,20)(H,22,23)/p-1/t10-/m0/s1.
What are the key properties of 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate?
4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate has a molecular weight of 316.34 g/mol, XLogP of 0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate is sourced from PubChem (CID 2689870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).