tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate

C27H33NO2 — CID 134918783

IUPACtert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
SMILESCC(C)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C27H33NO2/c1-20(2)28(19-21-12-7-6-8-13-21)25(18-26(29)30-27(3,4)5)24-17-11-15-22-14-9-10-16-23(22)24/h6-17,20,25H,18-19H2,1-5H3/t25-/m1/s1
InChIKeyXDESUHLAGGVZSX-RUZDIDTESA-N
MW403.57 g/mol
LogP6.52
Rot. Bonds7

About tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate

tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate (PubChem CID 134918783) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
PubChem CID134918783
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Nametert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate
SMILESCC(C)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C27H33NO2/c1-20(2)28(19-21-12-7-6-8-13-21)25(18-26(29)30-27(3,4)5)24-17-11-15-22-14-9-10-16-23(22)24/h6-17,20,25H,18-19H2,1-5H3/t25-/m1/s1
InChIKeyXDESUHLAGGVZSX-RUZDIDTESA-N
XLogP6.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate?
The IUPAC name of tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate (CID 134918783) is tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate.
What is the SMILES notation for tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate?
The canonical SMILES for tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate is CC(C)N(Cc1ccccc1)[C@H](CC(=O)OC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate?
The InChIKey is XDESUHLAGGVZSX-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33NO2/c1-20(2)28(19-21-12-7-6-8-13-21)25(18-26(29)30-27(3,4)5)24-17-11-15-22-14-9-10-16-23(22)24/h6-17,20,25H,18-19H2,1-5H3/t25-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate?
tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate has a molecular weight of 403.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[benzyl(propan-2-yl)amino]-3-naphthalen-1-ylpropanoate is sourced from PubChem (CID 134918783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).