tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate

C28H30N2O6 — CID 58545911

IUPACtert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N[C@H](C(=O)OC(C)(C)C)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C28H30N2O6/c1-28(2,3)36-27(34)25(19-9-13-22(31)14-10-19)30-26(33)20-7-11-21(12-8-20)29-24(32)17-18-5-15-23(35-4)16-6-18/h5-16,25,31H,17H2,1-4H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyOYBHTPOSWMDBJM-VWLOTQADSA-N
MW490.56 g/mol
LogP4.39
Rot. Bonds8

About tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate

tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate (PubChem CID 58545911) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate
PubChem CID58545911
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Nametert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate
SMILESCOc1ccc(CC(=O)Nc2ccc(C(=O)N[C@H](C(=O)OC(C)(C)C)c3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C28H30N2O6/c1-28(2,3)36-27(34)25(19-9-13-22(31)14-10-19)30-26(33)20-7-11-21(12-8-20)29-24(32)17-18-5-15-23(35-4)16-6-18/h5-16,25,31H,17H2,1-4H3,(H,29,32)(H,30,33)/t25-/m0/s1
InChIKeyOYBHTPOSWMDBJM-VWLOTQADSA-N
XLogP4.39
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

3-[4-(4-hydroxybenzoyl)oxyphenyl]-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]propanoic acid
CID 76818988
2-(4-hydroxyphenyl)-N-[2-(4-methoxyanilino)-2-oxoethyl]acetamide
CID 122191191
tert-butyl 2-[(2-hydroxyacetyl)amino]-2-(4-hydroxyphenyl)acetate
CID 101086095
methyl 4-[[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetyl]amino]benzoate
CID 110437454
N-(4-methoxyphenyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46484833
(2S)-2-[[4-[[2-(4-ethylphenyl)acetyl]amino]benzoyl]amino]-2-[4-(4-heptoxybenzoyl)oxyphenyl]acetic acid
CID 58545759
2-(4-hydroxyphenyl)-N-(4-propan-2-ylphenyl)acetamide
CID 14879850
N-[4-[[[2-(4-methoxyphenyl)acetyl]amino]carbamoyl]phenyl]butanamide
CID 1011747
2-(4-hydroxyphenyl)-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 78807011
methyl (2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-2-(4-methylphenyl)acetate
CID 95783989
tert-butyl 2-[(4-hydroxyphenyl)methyl-[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate;2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]-[[4-[4-(3-methylbutoxy)benzoyl]oxyphenyl]methyl]amino]acetic acid
CID 159270376
[2-hydroxy-2-(4-methoxyphenyl)ethyl] 2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetate
CID 175172011

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate?
The IUPAC name of tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate (CID 58545911) is tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate?
The canonical SMILES for tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate is COc1ccc(CC(=O)Nc2ccc(C(=O)N[C@H](C(=O)OC(C)(C)C)c3ccc(O)cc3)cc2)cc1.
What is the InChIKey of tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate?
The InChIKey is OYBHTPOSWMDBJM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-28(2,3)36-27(34)25(19-9-13-22(31)14-10-19)30-26(33)20-7-11-21(12-8-20)29-24(32)17-18-5-15-23(35-4)16-6-18/h5-16,25,31H,17H2,1-4H3,(H,29,32)(H,30,33)/t25-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate?
tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate has a molecular weight of 490.56 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(4-hydroxyphenyl)-2-[[4-[[2-(4-methoxyphenyl)acetyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 58545911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).