methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate

C30H27NO4 — CID 44563450

IUPACmethyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H27NO4/c1-35-28(33)27(21-22-11-5-2-6-12-22)31-29(34)30(23-13-7-3-8-14-23,24-15-9-4-10-16-24)25-17-19-26(32)20-18-25/h2-20,27,32H,21H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyXZMLYFUVHNGFOQ-HHHXNRCGSA-N
MW465.55 g/mol
LogP4.63
Rot. Bonds8

About methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate (PubChem CID 44563450) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate
PubChem CID44563450
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Namemethyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1
InChIInChI=1S/C30H27NO4/c1-35-28(33)27(21-22-11-5-2-6-12-22)31-29(34)30(23-13-7-3-8-14-23,24-15-9-4-10-16-24)25-17-19-26(32)20-18-25/h2-20,27,32H,21H2,1H3,(H,31,34)/t27-/m1/s1
InChIKeyXZMLYFUVHNGFOQ-HHHXNRCGSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 3531744
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
methyl (2S)-3-phenyl-2-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]propanoate
CID 8010923
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 2-(3-benzylsulfanylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 174732959

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate (CID 44563450) is methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate?
The InChIKey is XZMLYFUVHNGFOQ-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H27NO4/c1-35-28(33)27(21-22-11-5-2-6-12-22)31-29(34)30(23-13-7-3-8-14-23,24-15-9-4-10-16-24)25-17-19-26(32)20-18-25/h2-20,27,32H,21H2,1H3,(H,31,34)/t27-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 465.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(4-hydroxyphenyl)-2,2-diphenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 44563450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).