(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

C20H24N4O8S — CID 11352089

IUPAC(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)NC2CS(=O)(=O)CC2O)C(=O)O)cc1
InChIInChI=1S/C20H24N4O8S/c1-24-18(26)17(16(32-2)8-21-24)12-5-3-11(4-6-12)7-13(19(27)28)22-20(29)23-14-9-33(30,31)10-15(14)25/h3-6,8,13-15,25H,7,9-10H2,1-2H3,(H,27,28)(H2,22,23,29)/t13-,14?,15?/m0/s1
InChIKeyMWHKOAAZQSAIPO-NFOMZHRRSA-N
MW480.50 g/mol
LogP-1.09
Rot. Bonds7

About (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (PubChem CID 11352089) has the molecular formula C20H24N4O8S and a molecular weight of 480.50 g/mol. Its IUPAC name is (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
PubChem CID11352089
Molecular FormulaC20H24N4O8S
Molecular Weight480.50 g/mol
Exact Mass480.13
IUPAC Name(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)NC2CS(=O)(=O)CC2O)C(=O)O)cc1
InChIInChI=1S/C20H24N4O8S/c1-24-18(26)17(16(32-2)8-21-24)12-5-3-11(4-6-12)7-13(19(27)28)22-20(29)23-14-9-33(30,31)10-15(14)25/h3-6,8,13-15,25H,7,9-10H2,1-2H3,(H,27,28)(H2,22,23,29)/t13-,14?,15?/m0/s1
InChIKeyMWHKOAAZQSAIPO-NFOMZHRRSA-N
XLogP-1.09
TPSA176.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.50
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11453608
(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-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid
CID 11225370
(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11385630
(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-[[2-(anilinomethyl)pyrrolidine-1-carbonyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352648
(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-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167336760
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
CID 176981017
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-5-morpholin-4-yl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11272553
(2S)-2-amino-N'-diazenyl-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanimidamide
CID 143090983

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The IUPAC name of (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) is (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)NC2CS(=O)(=O)CC2O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The InChIKey is MWHKOAAZQSAIPO-NFOMZHRRSA-N. The full InChI is InChI=1S/C20H24N4O8S/c1-24-18(26)17(16(32-2)8-21-24)12-5-3-11(4-6-12)7-13(19(27)28)22-20(29)23-14-9-33(30,31)10-15(14)25/h3-6,8,13-15,25H,7,9-10H2,1-2H3,(H,27,28)(H2,22,23,29)/t13-,14?,15?/m0/s1.
What are the key properties of (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid has a molecular weight of 480.50 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 11352089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).