tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate

C20H25NO2 — CID 10710179

IUPACtert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-/m0/s1
InChIKeyCWPCDNJHWCSWCZ-SFHVURJKSA-N
MW311.43 g/mol
LogP3.73
Rot. Bonds6

About tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate

tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate (PubChem CID 10710179) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate
PubChem CID10710179
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Nametert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1
InChIInChI=1S/C20H25NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-/m0/s1
InChIKeyCWPCDNJHWCSWCZ-SFHVURJKSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate (CID 10710179) is tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate?
The InChIKey is CWPCDNJHWCSWCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO2/c1-20(2,3)23-19(22)18(14-16-10-6-4-7-11-16)21-15-17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate?
tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate has a molecular weight of 311.43 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzylamino)-3-phenylpropanoate is sourced from PubChem (CID 10710179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).