benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate

C22H27N3O6 — CID 123613469

IUPACbenzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)NC(C(=O)NC(N)C(=O)OCc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(29)24-17(15-9-11-16(26)12-10-15)19(27)25-18(23)20(28)30-13-14-7-5-4-6-8-14/h4-12,17-18,26H,13,23H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyIBYWRKOOKJMLQY-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.10
Rot. Bonds7

About benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate

benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate (PubChem CID 123613469) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
PubChem CID123613469
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Namebenzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
SMILESCC(C)(C)OC(=O)NC(C(=O)NC(N)C(=O)OCc1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C22H27N3O6/c1-22(2,3)31-21(29)24-17(15-9-11-16(26)12-10-15)19(27)25-18(23)20(28)30-13-14-7-5-4-6-8-14/h4-12,17-18,26H,13,23H2,1-3H3,(H,24,29)(H,25,27)
InChIKeyIBYWRKOOKJMLQY-UHFFFAOYSA-N
XLogP2.10
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.10
H-Bond Donors ≤ 54
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

phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 158810628
tert-butyl N-(2-hydrazinyl-2-oxo-1-phenylethyl)carbamate
CID 546260
2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetic acid
CID 90120378
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate
CID 67756742
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;zinc
CID 59740969
tert-butyl N-[2-(methoxyamino)-2-oxo-1-phenylethyl]carbamate
CID 110611851
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl N-[(1S)-2-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-oxo-1-phenylethyl]carbamate
CID 101461135

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
The IUPAC name of benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate (CID 123613469) is benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate.
What is the SMILES notation for benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
The canonical SMILES for benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate is CC(C)(C)OC(=O)NC(C(=O)NC(N)C(=O)OCc1ccccc1)c1ccc(O)cc1.
What is the InChIKey of benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
The InChIKey is IBYWRKOOKJMLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-22(2,3)31-21(29)24-17(15-9-11-16(26)12-10-15)19(27)25-18(23)20(28)30-13-14-7-5-4-6-8-14/h4-12,17-18,26H,13,23H2,1-3H3,(H,24,29)(H,25,27).
What are the key properties of benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate?
benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate has a molecular weight of 429.47 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate is sourced from PubChem (CID 123613469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).