(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate

C30H27NO3S — CID 56614370

IUPAC(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C30H27NO3S/c31-27(29(33)34-28(32)21-23-13-5-1-6-14-23)22-35-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22,31H2/t27-/m0/s1
InChIKeyXGYTTXBLCBSGDV-MHZLTWQESA-N
MW481.62 g/mol
LogP5.35
Rot. Bonds9

About (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate

(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate (PubChem CID 56614370) has the molecular formula C30H27NO3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Name(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate
PubChem CID56614370
Molecular FormulaC30H27NO3S
Molecular Weight481.62 g/mol
Exact Mass481.17
IUPAC Name(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate
SMILESN[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C30H27NO3S/c31-27(29(33)34-28(32)21-23-13-5-1-6-14-23)22-35-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22,31H2/t27-/m0/s1
InChIKeyXGYTTXBLCBSGDV-MHZLTWQESA-N
XLogP5.35
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
(2R)-2-amino-3-[diphenyl-(4-phenylphenyl)methyl]sulfanylpropanoic acid
CID 51356551
(2R)-2-amino-3-tritylsulfanylpropanamide;sulfuric acid
CID 170847509
(2R)-2-amino-3-[(4-hydroxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 24860496
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]acetic acid
CID 21117270
(2R)-2-amino-3-[(3-chlorophenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 57326474
sodium;hydride;(2-phenylacetyl) (2S)-2,5-diamino-5-oxopentanoate
CID 173096574
(2R)-2-amino-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanamide
CID 71170093
2-amino-3-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylpropanoic acid
CID 71664710
tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
(2R)-2-amino-3-(1,1,2-triphenylethylsulfanyl)propanoic acid
CID 66572322

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate?
The IUPAC name of (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate (CID 56614370) is (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate.
What is the SMILES notation for (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate?
The canonical SMILES for (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate is N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate?
The InChIKey is XGYTTXBLCBSGDV-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27NO3S/c31-27(29(33)34-28(32)21-23-13-5-1-6-14-23)22-35-30(24-15-7-2-8-16-24,25-17-9-3-10-18-25)26-19-11-4-12-20-26/h1-20,27H,21-22,31H2/t27-/m0/s1.
What are the key properties of (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate?
(2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate has a molecular weight of 481.62 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) (2R)-2-amino-3-tritylsulfanylpropanoate is sourced from PubChem (CID 56614370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).