tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate

C26H36N2O5 — CID 140980460

IUPACtert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CN[C@](Cc1ccc(O)cc1)(NCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O5/c1-24(2,3)32-22(30)18-28-26(23(31)33-25(4,5)6,16-19-12-14-21(29)15-13-19)27-17-20-10-8-7-9-11-20/h7-15,27-29H,16-18H2,1-6H3/t26-/m0/s1
InChIKeyQXMZIVXWYINIGT-SANMLTNESA-N
MW456.58 g/mol
LogP3.69
Rot. Bonds9

About tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate

tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate (PubChem CID 140980460) has the molecular formula C26H36N2O5 and a molecular weight of 456.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
PubChem CID140980460
Molecular FormulaC26H36N2O5
Molecular Weight456.58 g/mol
Exact Mass456.26
IUPAC Nametert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
SMILESCC(C)(C)OC(=O)CN[C@](Cc1ccc(O)cc1)(NCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N2O5/c1-24(2,3)32-22(30)18-28-26(23(31)33-25(4,5)6,16-19-12-14-21(29)15-13-19)27-17-20-10-8-7-9-11-20/h7-15,27-29H,16-18H2,1-6H3/t26-/m0/s1
InChIKeyQXMZIVXWYINIGT-SANMLTNESA-N
XLogP3.69
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67345917
4-[2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]benzoic acid
CID 66627623
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
(2S)-2-[(2,6-dichlorophenyl)methylamino]-2-[(4-hydroxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 70562391
tert-butyl (2S)-2-amino-2-benzyl-3-oxobutanoate
CID 102233741
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate (CID 140980460) is tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate is CC(C)(C)OC(=O)CN[C@](Cc1ccc(O)cc1)(NCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
The InChIKey is QXMZIVXWYINIGT-SANMLTNESA-N. The full InChI is InChI=1S/C26H36N2O5/c1-24(2,3)32-22(30)18-28-26(23(31)33-25(4,5)6,16-19-12-14-21(29)15-13-19)27-17-20-10-8-7-9-11-20/h7-15,27-29H,16-18H2,1-6H3/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate?
tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate has a molecular weight of 456.58 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzylamino)-3-(4-hydroxyphenyl)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate is sourced from PubChem (CID 140980460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).