tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate

C21H27NO3 — CID 125457244

IUPACtert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)[C@@H](N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-20(2,3)25-19(23)21(4,5)18(22)15-11-13-17(14-12-15)24-16-9-7-6-8-10-16/h6-14,18H,22H2,1-5H3/t18-/m0/s1
InChIKeyPPDCNABLZCPJDS-SFHVURJKSA-N
MW341.45 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate

tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate (PubChem CID 125457244) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate
PubChem CID125457244
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Nametert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)[C@@H](N)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C21H27NO3/c1-20(2,3)25-19(23)21(4,5)18(22)15-11-13-17(14-12-15)24-16-9-7-6-8-10-16/h6-14,18H,22H2,1-5H3/t18-/m0/s1
InChIKeyPPDCNABLZCPJDS-SFHVURJKSA-N
XLogP4.85
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
[(1R,2S)-1,2-diamino-1-(4-phenoxyphenyl)propan-2-yl]phosphonic acid
CID 102389288
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 125455376
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
(3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propan-1-ol;hydrochloride
CID 171249308
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
(1S)-2,2,3,3,3-pentafluoro-1-(4-phenoxyphenyl)propan-1-amine
CID 171311776
(4R)-4-amino-4-(4-phenoxyphenyl)butanoic acid
CID 28744353
2-(4-phenoxyphenyl)propanoic acid
CID 527817
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
2-amino-2-(4-phenoxyphenyl)acetohydrazide
CID 116848438

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate?
The IUPAC name of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate (CID 125457244) is tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate is CC(C)(C)OC(=O)C(C)(C)[C@@H](N)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate?
The InChIKey is PPDCNABLZCPJDS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27NO3/c1-20(2,3)25-19(23)21(4,5)18(22)15-11-13-17(14-12-15)24-16-9-7-6-8-10-16/h6-14,18H,22H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate?
tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate has a molecular weight of 341.45 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate is sourced from PubChem (CID 125457244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).