[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate

C20H25N3O5 — CID 9487417

IUPAC[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCCC[C@H](NC(=O)[C@@H](C)OC(=O)CCn1[nH]c(=O)ccc1=O)c1ccccc1
InChIInChI=1S/C20H25N3O5/c1-3-7-16(15-8-5-4-6-9-15)21-20(27)14(2)28-19(26)12-13-23-18(25)11-10-17(24)22-23/h4-6,8-11,14,16H,3,7,12-13H2,1-2H3,(H,21,27)(H,22,24)/t14-,16+/m1/s1
InChIKeyWMSNYFLAZHYTGX-ZBFHGGJFSA-N
MW387.44 g/mol
LogP1.52
Rot. Bonds9

About [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate

[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (PubChem CID 9487417) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
PubChem CID9487417
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Name[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCCC[C@H](NC(=O)[C@@H](C)OC(=O)CCn1[nH]c(=O)ccc1=O)c1ccccc1
InChIInChI=1S/C20H25N3O5/c1-3-7-16(15-8-5-4-6-9-15)21-20(27)14(2)28-19(26)12-13-23-18(25)11-10-17(24)22-23/h4-6,8-11,14,16H,3,7,12-13H2,1-2H3,(H,21,27)(H,22,24)/t14-,16+/m1/s1
InChIKeyWMSNYFLAZHYTGX-ZBFHGGJFSA-N
XLogP1.52
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696942
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 55442495
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetate
CID 8814913
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(adamantane-1-carbonylamino)propanoate
CID 55366093
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 2-(2-methyl-N-methylsulfonylanilino)acetate
CID 55365841
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoate
CID 8534649
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 46810097
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720
[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 1-methylindole-3-carboxylate
CID 8817690
(2R)-2-chloro-N-[(1S)-1-phenylbutyl]propanamide
CID 2466708
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 9456845
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 51730871

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The IUPAC name of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (CID 9487417) is [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is CCC[C@H](NC(=O)[C@@H](C)OC(=O)CCn1[nH]c(=O)ccc1=O)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The InChIKey is WMSNYFLAZHYTGX-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-3-7-16(15-8-5-4-6-9-15)21-20(27)14(2)28-19(26)12-13-23-18(25)11-10-17(24)22-23/h4-6,8-11,14,16H,3,7,12-13H2,1-2H3,(H,21,27)(H,22,24)/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate has a molecular weight of 387.44 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is sourced from PubChem (CID 9487417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).