tert-butyl (2S)-2-amino-3-phenoxypropanoate

C13H19NO3 — CID 163342114

IUPACtert-butyl (2S)-2-amino-3-phenoxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)COc1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(15)11(14)9-16-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m0/s1
InChIKeyXTQHYSGKTGLRNS-NSHDSACASA-N
MW237.30 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl (2S)-2-amino-3-phenoxypropanoate

tert-butyl (2S)-2-amino-3-phenoxypropanoate (PubChem CID 163342114) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-phenoxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-phenoxypropanoate
PubChem CID163342114
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nametert-butyl (2S)-2-amino-3-phenoxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)COc1ccccc1
InChIInChI=1S/C13H19NO3/c1-13(2,3)17-12(15)11(14)9-16-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m0/s1
InChIKeyXTQHYSGKTGLRNS-NSHDSACASA-N
XLogP1.73
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.73
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-amino-3-phenoxypropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-phenoxypropanoate (CID 163342114) is tert-butyl (2S)-2-amino-3-phenoxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-phenoxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-phenoxypropanoate is CC(C)(C)OC(=O)[C@@H](N)COc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-phenoxypropanoate?
The InChIKey is XTQHYSGKTGLRNS-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,3)17-12(15)11(14)9-16-10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-phenoxypropanoate?
tert-butyl (2S)-2-amino-3-phenoxypropanoate has a molecular weight of 237.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-phenoxypropanoate is sourced from PubChem (CID 163342114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).