(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate

C38H43NO5S — CID 70148904

IUPAC(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
SMILESCc1cc(C)c(COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CO)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C38H43NO5S/c1-26-22-27(2)32(28(3)23-26)25-43-35(41)34(39-36(42)44-37(4,5)6)33(24-40)45-38(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-23,33-34,40H,24-25H2,1-6H3,(H,39,42)/t33-,34+/m1/s1
InChIKeyIURIOYYBLXMNJE-NOCHOARKSA-N
MW625.83 g/mol
LogP7.63
Rot. Bonds11

About (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate

(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate (PubChem CID 70148904) has the molecular formula C38H43NO5S and a molecular weight of 625.83 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
PubChem CID70148904
Molecular FormulaC38H43NO5S
Molecular Weight625.83 g/mol
Exact Mass625.29
IUPAC Name(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
SMILESCc1cc(C)c(COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CO)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C38H43NO5S/c1-26-22-27(2)32(28(3)23-26)25-43-35(41)34(39-36(42)44-37(4,5)6)33(24-40)45-38(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-23,33-34,40H,24-25H2,1-6H3,(H,39,42)/t33-,34+/m1/s1
InChIKeyIURIOYYBLXMNJE-NOCHOARKSA-N
XLogP7.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.83
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethylphenyl)methyl (2R,3S)-4-(2,6-dibromo-4-cyanophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate
CID 90711133
(2R,3S)-4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-tritylsulfanylbutanoic acid
CID 102432705
(2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxy-3-tritylsulfanylbutanoic acid
CID 20607143
S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 175818021
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
benzyl (2R,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutan-2-yl]diselanyl]butanoate
CID 46216918
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880
benzyl 3-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 174779917
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
The IUPAC name of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate (CID 70148904) is (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate.
What is the SMILES notation for (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
The canonical SMILES for (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate is Cc1cc(C)c(COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CO)SC(c2ccccc2)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
The InChIKey is IURIOYYBLXMNJE-NOCHOARKSA-N. The full InChI is InChI=1S/C38H43NO5S/c1-26-22-27(2)32(28(3)23-26)25-43-35(41)34(39-36(42)44-37(4,5)6)33(24-40)45-38(29-16-10-7-11-17-29,30-18-12-8-13-19-30)31-20-14-9-15-21-31/h7-23,33-34,40H,24-25H2,1-6H3,(H,39,42)/t33-,34+/m1/s1.
What are the key properties of (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate?
(2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate has a molecular weight of 625.83 g/mol, XLogP of 7.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl)methyl (2R,3S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylbutanoate is sourced from PubChem (CID 70148904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).