methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate

C34H34N2O3S — CID 123261260

IUPACmethyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C34H34N2O3S/c1-36(2)30-22-19-26(20-23-30)21-24-32(37)35-31(33(38)39-3)25-40-34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-24,31H,25H2,1-3H3,(H,35,37)/t31-/m1/s1
InChIKeyPPXVSKFCQHSKPY-WJOKGBTCSA-N
MW550.72 g/mol
LogP6.15
Rot. Bonds11

About methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate

methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate (PubChem CID 123261260) has the molecular formula C34H34N2O3S and a molecular weight of 550.72 g/mol. Its IUPAC name is methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate
PubChem CID123261260
Molecular FormulaC34H34N2O3S
Molecular Weight550.72 g/mol
Exact Mass550.23
IUPAC Namemethyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C34H34N2O3S/c1-36(2)30-22-19-26(20-23-30)21-24-32(37)35-31(33(38)39-3)25-40-34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-24,31H,25H2,1-3H3,(H,35,37)/t31-/m1/s1
InChIKeyPPXVSKFCQHSKPY-WJOKGBTCSA-N
XLogP6.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.72
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
CID 90322330
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
ethyl (E,4S)-4-[[(2S)-2-[[(Z)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
CID 171344343
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
CID 71183941

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate (CID 123261260) is methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate is COC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate?
The InChIKey is PPXVSKFCQHSKPY-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H34N2O3S/c1-36(2)30-22-19-26(20-23-30)21-24-32(37)35-31(33(38)39-3)25-40-34(27-13-7-4-8-14-27,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h4-24,31H,25H2,1-3H3,(H,35,37)/t31-/m1/s1.
What are the key properties of methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate?
methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate has a molecular weight of 550.72 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 123261260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).