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

tert-butyl (2S)-2-amino-3-(4-chlorophenyl)-2-methylpropanoate
CID 15433370
tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
(2S)-2-amino-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 10803655
3-O-tert-butyl 1-O-methyl (2S)-2-amino-2-[(4-aminophenyl)methyl]propanedioate
CID 175471654
tert-butyl (2S)-2-amino-3-(2-fluorophenyl)-2-methylpropanoate
CID 101249448
methyl 2,2-bis[(4-tert-butylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 44820056
2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
CID 57082417
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
tert-butyl (2S)-2-amino-2-[(4-aminophenyl)methyl]-3-(hydroxyamino)-3-oxopropanoate
CID 172718011
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741

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).