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

C23H21Cl2N3O6 — CID 11272114

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid
SMILESCOc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
InChIKeyBVCWBPBHALGRTA-KRWDZBQOSA-N
MW506.34 g/mol
LogP2.64
Rot. Bonds9

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid (PubChem CID 11272114) has the molecular formula C23H21Cl2N3O6 and a molecular weight of 506.34 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid
PubChem CID11272114
Molecular FormulaC23H21Cl2N3O6
Molecular Weight506.34 g/mol
Exact Mass505.08
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid
SMILESCOc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIInChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1
InChIKeyBVCWBPBHALGRTA-KRWDZBQOSA-N
XLogP2.64
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid (CID 11272114) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid is COc1cnn(CCO)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The InChIKey is BVCWBPBHALGRTA-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21Cl2N3O6/c1-34-18-12-26-28(9-10-29)22(31)19(18)14-7-5-13(6-8-14)11-17(23(32)33)27-21(30)20-15(24)3-2-4-16(20)25/h2-8,12,17,29H,9-11H2,1H3,(H,27,30)(H,32,33)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid has a molecular weight of 506.34 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxopyridazin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 11272114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).