methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate

C28H29NO3S — CID 11419785

IUPACmethyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C=C(C)C
InChIInChI=1S/C28H29NO3S/c1-21(2)19-26(30)29-25(27(31)32-3)20-33-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-19,25H,20H2,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeySBOPKQUFJKABGM-VWLOTQADSA-N
MW459.61 g/mol
LogP5.34
Rot. Bonds9

About methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate

methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate (PubChem CID 11419785) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
PubChem CID11419785
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Namemethyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C=C(C)C
InChIInChI=1S/C28H29NO3S/c1-21(2)19-26(30)29-25(27(31)32-3)20-33-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-19,25H,20H2,1-3H3,(H,29,30)/t25-/m0/s1
InChIKeySBOPKQUFJKABGM-VWLOTQADSA-N
XLogP5.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate
CID 123261260
methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
CID 90322330
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
2-methylpropyl 2-acetamido-3-tritylsulfanylpropanoate
CID 167031344
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
CID 71183941
2-(2-acetamido-3-tritylsulfanylpropanoyl)oxyethyl-trimethylazanium
CID 67441878
[1-[[1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl] carbamate
CID 138708247
(2R)-2-[(2R)-2-acetamido-3-[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethyl]sulfanylpropanoyl]oxypropanoic acid
CID 160782438
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]-3-tritylsulfanylpropanamide
CID 138708285
ethyl (2R)-3-tritylsulfanyl-2-[[2-(2-tritylsulfanylethylamino)acetyl]amino]propanoate
CID 70282038

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate (CID 11419785) is methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate is COC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C=C(C)C.
What is the InChIKey of methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate?
The InChIKey is SBOPKQUFJKABGM-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-21(2)19-26(30)29-25(27(31)32-3)20-33-28(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-19,25H,20H2,1-3H3,(H,29,30)/t25-/m0/s1.
What are the key properties of methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate?
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate has a molecular weight of 459.61 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate is sourced from PubChem (CID 11419785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).