2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

C19H17Cl2NO7 — CID 40810284

IUPAC2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl2NO7/c1-26-5-6-27-19(25)14-13(10-3-2-4-11(20)15(10)21)17-16(29-18(14)22)12(24)7-9(8-23)28-17/h2-4,7,13,23H,5-6,8,22H2,1H3/t13-/m1/s1
InChIKeyIFIPSKHMLSKHCH-CYBMUJFWSA-N
MW442.25 g/mol
LogP2.32
Rot. Bonds6

About 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate

2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (PubChem CID 40810284) has the molecular formula C19H17Cl2NO7 and a molecular weight of 442.25 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
PubChem CID40810284
Molecular FormulaC19H17Cl2NO7
Molecular Weight442.25 g/mol
Exact Mass441.04
IUPAC Name2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
SMILESCOCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H17Cl2NO7/c1-26-5-6-27-19(25)14-13(10-3-2-4-11(20)15(10)21)17-16(29-18(14)22)12(24)7-9(8-23)28-17/h2-4,7,13,23H,5-6,8,22H2,1H3/t13-/m1/s1
InChIKeyIFIPSKHMLSKHCH-CYBMUJFWSA-N
XLogP2.32
TPSA121.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-amino-4-(3-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 3653015
methyl 2-amino-4-(2-chloro-6-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 4915712
methyl (4S)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163136325
methyl (4S)-2-amino-4-(2,4-difluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 7357224
ethyl (4S)-2-amino-6-(hydroxymethyl)-4-(2-nitrophenyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 42583874
propan-2-yl (4R)-2-amino-6-(hydroxymethyl)-4-[2-[hydroxy(oxido)amino]phenyl]-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 163157262
propan-2-yl 2-amino-4-(4-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 11838599
ethyl (4R)-2-amino-4-(3-chloro-4-nitrophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 98155512
ethyl (4S)-5-acetyl-2-amino-4-(2,3-dichlorophenyl)-6-methyl-4H-pyran-3-carboxylate
CID 8613819
benzyl (4S)-2-amino-4-(4-fluorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate
CID 41029472
2-amino-4-(3-chlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
CID 11838541
2-methoxyethyl (4R)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989358

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate (CID 40810284) is 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is COCCOC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
The InChIKey is IFIPSKHMLSKHCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H17Cl2NO7/c1-26-5-6-27-19(25)14-13(10-3-2-4-11(20)15(10)21)17-16(29-18(14)22)12(24)7-9(8-23)28-17/h2-4,7,13,23H,5-6,8,22H2,1H3/t13-/m1/s1.
What are the key properties of 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate?
2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate has a molecular weight of 442.25 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-2-amino-4-(2,3-dichlorophenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carboxylate is sourced from PubChem (CID 40810284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).