ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

C21H40N2O6 — CID 89357541

IUPACethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCCOC(=O)CCC[C@@H](C)N(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O6/c1-10-27-17(24)13-11-12-16(2)23(19(26)29-21(6,7)8)15-14-22(9)18(25)28-20(3,4)5/h16H,10-15H2,1-9H3/t16-/m1/s1
InChIKeyGQBNAPZOFFODEC-MRXNPFEDSA-N
MW416.56 g/mol
LogP4.21
Rot. Bonds9

About ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate

ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (PubChem CID 89357541) has the molecular formula C21H40N2O6 and a molecular weight of 416.56 g/mol. Its IUPAC name is ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.

Molecular Properties

Compound Nameethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
PubChem CID89357541
Molecular FormulaC21H40N2O6
Molecular Weight416.56 g/mol
Exact Mass416.29
IUPAC Nameethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
SMILESCCOC(=O)CCC[C@@H](C)N(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H40N2O6/c1-10-27-17(24)13-11-12-16(2)23(19(26)29-21(6,7)8)15-14-22(9)18(25)28-20(3,4)5/h16H,10-15H2,1-9H3/t16-/m1/s1
InChIKeyGQBNAPZOFFODEC-MRXNPFEDSA-N
XLogP4.21
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The IUPAC name of ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate (CID 89357541) is ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate.
What is the SMILES notation for ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The canonical SMILES for ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is CCOC(=O)CCC[C@@H](C)N(CCN(C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
The InChIKey is GQBNAPZOFFODEC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H40N2O6/c1-10-27-17(24)13-11-12-16(2)23(19(26)29-21(6,7)8)15-14-22(9)18(25)28-20(3,4)5/h16H,10-15H2,1-9H3/t16-/m1/s1.
What are the key properties of ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate?
ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate has a molecular weight of 416.56 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-5-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate is sourced from PubChem (CID 89357541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).