3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C22H27ClN4O7 — CID 87133116

IUPAC3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(-c2cc(C(CC(=O)O)NC(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN)c1
InChIInChI=1S/C22H27ClN4O7/c1-22(2,3)34-21(31)25-15(11-18(28)29)14-10-16(26-27-19(14)23)13-6-5-12(20(30)32-4)9-17(13)33-8-7-24/h5-6,9-10,15H,7-8,11,24H2,1-4H3,(H,25,31)(H,28,29)
InChIKeyOLJBNEFXGJDEJQ-UHFFFAOYSA-N
MW494.93 g/mol
LogP2.96
Rot. Bonds9

About 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 87133116) has the molecular formula C22H27ClN4O7 and a molecular weight of 494.93 g/mol. Its IUPAC name is 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID87133116
Molecular FormulaC22H27ClN4O7
Molecular Weight494.93 g/mol
Exact Mass494.16
IUPAC Name3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOC(=O)c1ccc(-c2cc(C(CC(=O)O)NC(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN)c1
InChIInChI=1S/C22H27ClN4O7/c1-22(2,3)34-21(31)25-15(11-18(28)29)14-10-16(26-27-19(14)23)13-6-5-12(20(30)32-4)9-17(13)33-8-7-24/h5-6,9-10,15H,7-8,11,24H2,1-4H3,(H,25,31)(H,28,29)
InChIKeyOLJBNEFXGJDEJQ-UHFFFAOYSA-N
XLogP2.96
TPSA162.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 16-chloro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 87132940
3-[6-[2-(2-Aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133117
Methyl 4-[6-chloro-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]pyridazin-3-yl]-3-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzoate
CID 87133164
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133273
3-[3-Chloro-6-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-4-methoxycarbonylphenyl]pyridazin-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 87133274
methyl 14-[[(E)-3-[2-[amino-[(Z)-(methylidenehydrazinylidene)methyl]amino]-5-chlorophenyl]prop-2-enoyl]amino]-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 88909470
Methyl 14-amino-16-chloro-12-oxo-8-oxa-11,17,18-triazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaene-5-carboxylate
CID 155029070
3-(2-Aminoethoxy)-4-[[5-[2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-chloropyridazin-3-yl]methyl]benzoic acid
CID 175451394

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 87133116) is 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COC(=O)c1ccc(-c2cc(C(CC(=O)O)NC(=O)OC(C)(C)C)c(Cl)nn2)c(OCCN)c1.
What is the InChIKey of 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is OLJBNEFXGJDEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O7/c1-22(2,3)34-21(31)25-15(11-18(28)29)14-10-16(26-27-19(14)23)13-6-5-12(20(30)32-4)9-17(13)33-8-7-24/h5-6,9-10,15H,7-8,11,24H2,1-4H3,(H,25,31)(H,28,29).
What are the key properties of 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 494.93 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-aminoethoxy)-4-methoxycarbonylphenyl]-3-chloropyridazin-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 87133116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).