2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate

C28H31NO3S — CID 167031344

IUPAC2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
SMILESCC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C28H31NO3S/c1-21(2)19-32-27(31)26(29-22(3)30)20-33-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21,26H,19-20H2,1-3H3,(H,29,30)
InChIKeyKWKIRNLBUZCYLK-UHFFFAOYSA-N
MW461.63 g/mol
LogP5.42
Rot. Bonds10

About 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate

2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate (PubChem CID 167031344) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Name2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
PubChem CID167031344
Molecular FormulaC28H31NO3S
Molecular Weight461.63 g/mol
Exact Mass461.20
IUPAC Name2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
SMILESCC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC(C)C
InChIInChI=1S/C28H31NO3S/c1-21(2)19-32-27(31)26(29-22(3)30)20-33-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21,26H,19-20H2,1-3H3,(H,29,30)
InChIKeyKWKIRNLBUZCYLK-UHFFFAOYSA-N
XLogP5.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
CID 160782438
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038
[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708247
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
(2R)-2-[[(2R)-2-[[(2S)-2-acetamido-3-tritylsulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175774195
2-[[(2R)-2-amino-3-tritylsulfanylpropanoyl]amino]propanoic acid
CID 24860491
trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoyl]oxyethyl]azanium iodide
CID 67442286
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate?
The IUPAC name of 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate (CID 167031344) is 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate.
What is the SMILES notation for 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate?
The canonical SMILES for 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate is CC(=O)NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate?
The InChIKey is KWKIRNLBUZCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-21(2)19-32-27(31)26(29-22(3)30)20-33-28(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,21,26H,19-20H2,1-3H3,(H,29,30).
What are the key properties of 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate?
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate has a molecular weight of 461.63 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate is sourced from PubChem (CID 167031344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).