bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate

C34H44N2O10 — CID 67822382

IUPACbis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)C(OC(=O)C(=O)OC1c3cc(OC(C)(C)C(=O)OCC)ccc3CC[C@H]1N)[C@H](N)CC2
InChIInChI=1S/C34H44N2O10/c1-7-41-31(39)33(3,4)45-21-13-9-19-11-15-25(35)27(23(19)17-21)43-29(37)30(38)44-28-24-18-22(14-10-20(24)12-16-26(28)36)46-34(5,6)32(40)42-8-2/h9-10,13-14,17-18,25-28H,7-8,11-12,15-16,35-36H2,1-6H3/t25-,26-,27?,28?/m1/s1
InChIKeyKTKZUIBWJOEFDO-XPALAHHGSA-N
MW640.73 g/mol
LogP3.54
Rot. Bonds10

About bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate

bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate (PubChem CID 67822382) has the molecular formula C34H44N2O10 and a molecular weight of 640.73 g/mol. Its IUPAC name is bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate.

Molecular Properties

Compound Namebis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate
PubChem CID67822382
Molecular FormulaC34H44N2O10
Molecular Weight640.73 g/mol
Exact Mass640.30
IUPAC Namebis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)C(OC(=O)C(=O)OC1c3cc(OC(C)(C)C(=O)OCC)ccc3CC[C@H]1N)[C@H](N)CC2
InChIInChI=1S/C34H44N2O10/c1-7-41-31(39)33(3,4)45-21-13-9-19-11-15-25(35)27(23(19)17-21)43-29(37)30(38)44-28-24-18-22(14-10-20(24)12-16-26(28)36)46-34(5,6)32(40)42-8-2/h9-10,13-14,17-18,25-28H,7-8,11-12,15-16,35-36H2,1-6H3/t25-,26-,27?,28?/m1/s1
InChIKeyKTKZUIBWJOEFDO-XPALAHHGSA-N
XLogP3.54
TPSA175.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.73
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
The IUPAC name of bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate (CID 67822382) is bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate.
What is the SMILES notation for bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
The canonical SMILES for bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate is CCOC(=O)C(C)(C)Oc1ccc2c(c1)C(OC(=O)C(=O)OC1c3cc(OC(C)(C)C(=O)OCC)ccc3CC[C@H]1N)[C@H](N)CC2.
What is the InChIKey of bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
The InChIKey is KTKZUIBWJOEFDO-XPALAHHGSA-N. The full InChI is InChI=1S/C34H44N2O10/c1-7-41-31(39)33(3,4)45-21-13-9-19-11-15-25(35)27(23(19)17-21)43-29(37)30(38)44-28-24-18-22(14-10-20(24)12-16-26(28)36)46-34(5,6)32(40)42-8-2/h9-10,13-14,17-18,25-28H,7-8,11-12,15-16,35-36H2,1-6H3/t25-,26-,27?,28?/m1/s1.
What are the key properties of bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate?
bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate has a molecular weight of 640.73 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2R)-2-amino-7-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-1,2,3,4-tetrahydronaphthalen-1-yl] oxalate is sourced from PubChem (CID 67822382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).