tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate

C21H27NO3 — CID 12968381

IUPACtert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate
SMILESCOc1ccccc1CN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO3/c1-21(2,3)25-20(23)18(14-16-10-6-5-7-11-16)22-15-17-12-8-9-13-19(17)24-4/h5-13,18,22H,14-15H2,1-4H3/t18-/m0/s1
InChIKeyWMNZGFVJBRKUSZ-SFHVURJKSA-N
MW341.45 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate

tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate (PubChem CID 12968381) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate
PubChem CID12968381
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nametert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate
SMILESCOc1ccccc1CN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H27NO3/c1-21(2,3)25-20(23)18(14-16-10-6-5-7-11-16)22-15-17-12-8-9-13-19(17)24-4/h5-13,18,22H,14-15H2,1-4H3/t18-/m0/s1
InChIKeyWMNZGFVJBRKUSZ-SFHVURJKSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate (CID 12968381) is tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate is COc1ccccc1CN[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate?
The InChIKey is WMNZGFVJBRKUSZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)25-20(23)18(14-16-10-6-5-7-11-16)22-15-17-12-8-9-13-19(17)24-4/h5-13,18,22H,14-15H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate has a molecular weight of 341.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methoxyphenyl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 12968381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).