(2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

C21H18Cl2N4O4 — CID 11568832

IUPAC(2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H18Cl2N4O4/c1-27-20(29)17(15(24)10-25-27)12-7-5-11(6-8-12)9-16(21(30)31)26-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,16H,9,24H2,1H3,(H,26,28)(H,30,31)/t16-/m0/s1
InChIKeyOZDFESSMPXWZSP-INIZCTEOSA-N
MW461.31 g/mol
LogP2.76
Rot. Bonds6

About (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid

(2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 11568832) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID11568832
Molecular FormulaC21H18Cl2N4O4
Molecular Weight461.31 g/mol
Exact Mass460.07
IUPAC Name(2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESCn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C21H18Cl2N4O4/c1-27-20(29)17(15(24)10-25-27)12-7-5-11(6-8-12)9-16(21(30)31)26-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,16H,9,24H2,1H3,(H,26,28)(H,30,31)/t16-/m0/s1
InChIKeyOZDFESSMPXWZSP-INIZCTEOSA-N
XLogP2.76
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

RO-0505376
CID 9806910
(2S)-3-[4-(2-cyclohexyl-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 11168754
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-(2-hydroxyethyl)-5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11272114
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[2-methyl-5-(morpholin-4-yl)-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11272553
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{5-methoxy-2-[2-(morpholin-4-yl)ethyl]-3-oxo-2,3-dihydropyridazin-4-yl}phenyl)propanoic acid
CID 11296107
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-methoxy-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid
CID 11340507
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(2-hydroxyethoxy)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11341120
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-(4-{2-methyl-5-[2-(morpholin-4-yl)ethoxy]-3-oxo-2,3-dihydropyridazin-4-yl}phenyl)propanoic acid
CID 11387592
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-methoxy-3-oxo-2-phenyl-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid
CID 11512183
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-[4-(5-methoxy-3-oxo-2,3-dihydropyridazin-4-yl)phenyl]propanoic acid
CID 11547136
(2S)-2-[(2,6-dichlorophenyl)formamido]-3-{4-[5-(difluoromethoxy)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}propanoic acid
CID 11555311
(2S)-3-{4-[5-(cyclohexyloxy)-2-methyl-3-oxo-2,3-dihydropyridazin-4-yl]phenyl}-2-[(2,6-dichlorophenyl)formamido]propanoic acid
CID 11555715

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 11568832) is (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is Cn1ncc(N)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O.
What is the InChIKey of (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is OZDFESSMPXWZSP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-27-20(29)17(15(24)10-25-27)12-7-5-11(6-8-12)9-16(21(30)31)26-19(28)18-13(22)3-2-4-14(18)23/h2-8,10,16H,9,24H2,1H3,(H,26,28)(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 461.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(5-amino-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 11568832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).