tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate

C18H29NO2 — CID 101249445

IUPACtert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(N)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-16(2,3)14-10-8-13(9-11-14)12-18(7,19)15(20)21-17(4,5)6/h8-11H,12,19H2,1-7H3/t18-/m0/s1
InChIKeyHADYJFGXELBSEM-SFHVURJKSA-N
MW291.44 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate

tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate (PubChem CID 101249445) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
PubChem CID101249445
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nametert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate
SMILESCC(C)(C)OC(=O)[C@@](C)(N)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-16(2,3)14-10-8-13(9-11-14)12-18(7,19)15(20)21-17(4,5)6/h8-11H,12,19H2,1-7H3/t18-/m0/s1
InChIKeyHADYJFGXELBSEM-SFHVURJKSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

DL-alpha-Methylphenylalanine
CID 108055
L-Alpha-methylphenylalanine
CID 2724754
tert-butyl (2S)-2-amino-3-phenylpropanoate
CID 6931633
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
CID 11459563
alpha-Methyl-D-phenylalanine
CID 7023409
Methyl 2-amino-2-methyl-3-phenylpropanoate
CID 568302
tert-butyl 3-phenyl-L-alaninate hydrochloride
CID 3084217
(2S)-2-amino-2-benzylbutanoic acid
CID 14037836
Phenylalanine, 1,1-dimethylethyl ester
CID 262751
D-4-Tert-Butyl-Phe
CID 7010710
tert-butyl (2R)-2-amino-3-phenylpropanoate hydrochloride
CID 15942423
(2R)-2-amino-2-benzyl-4-methylpentanoic acid
CID 139933219

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate?
The IUPAC name of tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate (CID 101249445) is tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate is CC(C)(C)OC(=O)[C@@](C)(N)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate?
The InChIKey is HADYJFGXELBSEM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H29NO2/c1-16(2,3)14-10-8-13(9-11-14)12-18(7,19)15(20)21-17(4,5)6/h8-11H,12,19H2,1-7H3/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate?
tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate has a molecular weight of 291.44 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-amino-3-(4-tert-butylphenyl)-2-methylpropanoate is sourced from PubChem (CID 101249445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).