(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid

C26H29N3O6 — CID 11225370

IUPAC(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid
SMILESCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2c(C)cc(C)cc2C)C(=O)O)cc1
InChIInChI=1S/C26H29N3O6/c1-15-10-16(2)20(17(3)11-15)14-35-26(33)28-21(25(31)32)12-18-6-8-19(9-7-18)23-22(34-5)13-27-29(4)24(23)30/h6-11,13,21H,12,14H2,1-5H3,(H,28,33)(H,31,32)/t21-/m0/s1
InChIKeyOAWUHRRUAVRNLE-NRFANRHFSA-N
MW479.53 g/mol
LogP3.30
Rot. Bonds8

About (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid

(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid (PubChem CID 11225370) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid
PubChem CID11225370
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid
SMILESCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2c(C)cc(C)cc2C)C(=O)O)cc1
InChIInChI=1S/C26H29N3O6/c1-15-10-16(2)20(17(3)11-15)14-35-26(33)28-21(25(31)32)12-18-6-8-19(9-7-18)23-22(34-5)13-27-29(4)24(23)30/h6-11,13,21H,12,14H2,1-5H3,(H,28,33)(H,31,32)/t21-/m0/s1
InChIKeyOAWUHRRUAVRNLE-NRFANRHFSA-N
XLogP3.30
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11385630
(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11453608
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 11442887
(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352089
(2S)-2-[[ethyl(naphthalen-1-yl)carbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11191247
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167336760
(2S)-2-[(2,6-dichlorobenzenecarbothioyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid;2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 176713312
(2S)-2-[[2-(anilinomethyl)pyrrolidine-1-carbonyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352648
ethane;methyl 3-[4-[2-methyl-3-oxo-5-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]pyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 176980969
2-[butanoyl-(3-methylpyrrol-1-yl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 90801186
2-hydroxyethyl (2S)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11352023
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid?
The IUPAC name of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid (CID 11225370) is (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid is COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)OCc2c(C)cc(C)cc2C)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid?
The InChIKey is OAWUHRRUAVRNLE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-15-10-16(2)20(17(3)11-15)14-35-26(33)28-21(25(31)32)12-18-6-8-19(9-7-18)23-22(34-5)13-27-29(4)24(23)30/h6-11,13,21H,12,14H2,1-5H3,(H,28,33)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid?
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid has a molecular weight of 479.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid is sourced from PubChem (CID 11225370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).