ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate

C20H22Cl2N4O6 — CID 20619323

IUPACethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cc(N)cnc1OC)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H22Cl2N4O6/c1-3-32-17(28)7-15(12-4-10(21)5-14(22)18(12)29)26-16(27)9-24-19(30)13-6-11(23)8-25-20(13)31-2/h4-6,8,15,29H,3,7,9,23H2,1-2H3,(H,24,30)(H,26,27)
InChIKeyZOIKZCZEGGSDSE-UHFFFAOYSA-N
MW485.32 g/mol
LogP2.23
Rot. Bonds9

About ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate

ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (PubChem CID 20619323) has the molecular formula C20H22Cl2N4O6 and a molecular weight of 485.32 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
PubChem CID20619323
Molecular FormulaC20H22Cl2N4O6
Molecular Weight485.32 g/mol
Exact Mass484.09
IUPAC Nameethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)CNC(=O)c1cc(N)cnc1OC)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C20H22Cl2N4O6/c1-3-32-17(28)7-15(12-4-10(21)5-14(22)18(12)29)26-16(27)9-24-19(30)13-6-11(23)8-25-20(13)31-2/h4-6,8,15,29H,3,7,9,23H2,1-2H3,(H,24,30)(H,26,27)
InChIKeyZOIKZCZEGGSDSE-UHFFFAOYSA-N
XLogP2.23
TPSA152.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-[(6-chloro-5-nitropyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 20619325
ethyl 3-[[2-[[4-(azidomethyl)thiophene-3-carbonyl]amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 20619320
ethyl 3-(5-chloro-2-hydroxy-3-iodophenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 20619340
ethyl 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)amino]benzoyl]amino]acetyl]amino]propanoate
CID 70202176
ethyl (3R)-3-(3-bromo-5-chloro-2-hydroxyphenyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 59984220
ethyl 2-[3-[[2-[[1-(3,5-dichloro-2-hydroxyphenyl)-3-ethoxy-3-oxopropyl]amino]-2-oxoethyl]carbamoyl]-5-(trifluoromethyl)anilino]-4,5-dihydroimidazole-1-carboxylate
CID 20745405
ethyl (3S)-3-[(2-aminoacetyl)amino]-3-(5-bromo-3-chloro-2-hydroxyphenyl)propanoate
CID 59984237
ethyl (3R)-3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]-2-oxo-3H-pyridine-5-carbonyl]amino]acetyl]amino]propanoate
CID 91608669
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
ethyl 3-(5-chloro-2-methoxy-3-pyridinyl)-3-oxopropanoate
CID 170986768
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409
5-amino-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyridine-3-carboxamide
CID 54917009

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate (CID 20619323) is ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate is CCOC(=O)CC(NC(=O)CNC(=O)c1cc(N)cnc1OC)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
The InChIKey is ZOIKZCZEGGSDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O6/c1-3-32-17(28)7-15(12-4-10(21)5-14(22)18(12)29)26-16(27)9-24-19(30)13-6-11(23)8-25-20(13)31-2/h4-6,8,15,29H,3,7,9,23H2,1-2H3,(H,24,30)(H,26,27).
What are the key properties of ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate?
ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate has a molecular weight of 485.32 g/mol, XLogP of 2.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(5-amino-2-methoxypyridine-3-carbonyl)amino]acetyl]amino]-3-(3,5-dichloro-2-hydroxyphenyl)propanoate is sourced from PubChem (CID 20619323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).