tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate

C20H25NO3 — CID 12968384

IUPACtert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccc(O)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)21-14-16-9-11-17(22)12-10-16/h4-12,18,21-22H,13-14H2,1-3H3/t18-/m0/s1
InChIKeySBKVYOUYJNISOH-SFHVURJKSA-N
MW327.42 g/mol
LogP3.43
Rot. Bonds6

About tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate

tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate (PubChem CID 12968384) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate
PubChem CID12968384
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nametert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccc(O)cc1
InChIInChI=1S/C20H25NO3/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)21-14-16-9-11-17(22)12-10-16/h4-12,18,21-22H,13-14H2,1-3H3/t18-/m0/s1
InChIKeySBKVYOUYJNISOH-SFHVURJKSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate (CID 12968384) is tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NCc1ccc(O)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate?
The InChIKey is SBKVYOUYJNISOH-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)18(13-15-7-5-4-6-8-15)21-14-16-9-11-17(22)12-10-16/h4-12,18,21-22H,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate has a molecular weight of 327.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-hydroxyphenyl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 12968384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).