methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate

C28H25NO3S — CID 44563586

IUPACmethyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1cccs1
InChIInChI=1S/C28H25NO3S/c1-32-26(30)24(20-21-12-5-2-6-13-21)29-27(31)28(25-18-11-19-33-25,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19,24H,20H2,1H3,(H,29,31)/t24-/m1/s1
InChIKeyFBGBARFYVZGCEW-XMMPIXPASA-N
MW455.58 g/mol
LogP4.98
Rot. Bonds8

About methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate

methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate (PubChem CID 44563586) has the molecular formula C28H25NO3S and a molecular weight of 455.58 g/mol. Its IUPAC name is methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate
PubChem CID44563586
Molecular FormulaC28H25NO3S
Molecular Weight455.58 g/mol
Exact Mass455.16
IUPAC Namemethyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1cccs1
InChIInChI=1S/C28H25NO3S/c1-32-26(30)24(20-21-12-5-2-6-13-21)29-27(31)28(25-18-11-19-33-25,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19,24H,20H2,1H3,(H,29,31)/t24-/m1/s1
InChIKeyFBGBARFYVZGCEW-XMMPIXPASA-N
XLogP4.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate
CID 25099147
methyl (2S)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-(4-thiophen-3-ylphenyl)propanoate
CID 44452501
methyl (2S)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-(4-thiophen-3-ylphenyl)propanoate
CID 44452526
methyl (2S)-2-[[9-(hydroxyamino)-9-oxononanoyl]amino]-3-(4-thiophen-2-ylphenyl)propanoate
CID 44452557
(S)-2-((S)-2-Mercaptomethyl-3-phenyl-propionylamino)-3-(4-thiophen-2-yl-phenyl)-propionic acid
CID 11487116
2,2-diphenyl-N-(2-phenylethyl)-2-thiophen-2-ylacetamide
CID 44563525
[(2S)-2-benzamido-3-phenylpropyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026227
[(2R)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026228
[(2S)-2-benzamido-3-phenylpropyl] (2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026229
[(2R)-2-benzamido-3-phenylpropyl] (2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoate
CID 127026230
(2S,4S)-1-(2,2-diphenylacetyl)-4-(3-phenylthiophen-2-yl)-pyrrolidine-2-carboxylic acid
CID 89677817
(2S)-1-(2,2-diphenylacetyl)-4-(3-phenylthiophen-2-yl)pyrrolidine-2-carboxylic acid
CID 117788400

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate (CID 44563586) is methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)C(c1ccccc1)(c1ccccc1)c1cccs1.
What is the InChIKey of methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate?
The InChIKey is FBGBARFYVZGCEW-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25NO3S/c1-32-26(30)24(20-21-12-5-2-6-13-21)29-27(31)28(25-18-11-19-33-25,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-19,24H,20H2,1H3,(H,29,31)/t24-/m1/s1.
What are the key properties of methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate?
methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate has a molecular weight of 455.58 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2,2-diphenyl-2-thiophen-2-ylacetyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 44563586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).