methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate

C36H31NO4S — CID 90322330

IUPACmethyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)/C=C/c1ccc2cc(O)ccc2c1
InChIInChI=1S/C36H31NO4S/c1-41-35(40)33(37-34(39)22-18-26-17-19-28-24-32(38)21-20-27(28)23-26)25-42-36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-24,33,38H,25H2,1H3,(H,37,39)/b22-18+/t33-/m1/s1
InChIKeyMVCZHGJXQOBQDF-KMWBYXOHSA-N
MW573.71 g/mol
LogP6.94
Rot. Bonds10

About methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate

methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate (PubChem CID 90322330) has the molecular formula C36H31NO4S and a molecular weight of 573.71 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
PubChem CID90322330
Molecular FormulaC36H31NO4S
Molecular Weight573.71 g/mol
Exact Mass573.20
IUPAC Namemethyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)/C=C/c1ccc2cc(O)ccc2c1
InChIInChI=1S/C36H31NO4S/c1-41-35(40)33(37-34(39)22-18-26-17-19-28-24-32(38)21-20-27(28)23-26)25-42-36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-24,33,38H,25H2,1H3,(H,37,39)/b22-18+/t33-/m1/s1
InChIKeyMVCZHGJXQOBQDF-KMWBYXOHSA-N
XLogP6.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.71
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-tritylsulfanylpropanoate
CID 123261260
methyl (2R)-2-(3-methylbut-2-enoylamino)-3-tritylsulfanylpropanoate
CID 11419785
methyl (2S)-3-hydroxy-2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]propanoate
CID 175887307
methyl (2R)-2-acetamido-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 25014751
methyl (2R)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylsulfanylpropanoate
CID 150261871
methyl 2-(1H-indole-2-carbonylamino)-3-tritylsulfanylpropanoate
CID 71183941
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
methyl (2R)-2-[[(5S,6S)-5,6-dimethyl-4-oxooctanoyl]amino]-3-tritylsulfanylpropanoate
CID 159534272
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
methyl (2S)-3-hydroxy-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9277444
methyl 2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 43407087

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate (CID 90322330) is methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate is COC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)/C=C/c1ccc2cc(O)ccc2c1.
What is the InChIKey of methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate?
The InChIKey is MVCZHGJXQOBQDF-KMWBYXOHSA-N. The full InChI is InChI=1S/C36H31NO4S/c1-41-35(40)33(37-34(39)22-18-26-17-19-28-24-32(38)21-20-27(28)23-26)25-42-36(29-11-5-2-6-12-29,30-13-7-3-8-14-30)31-15-9-4-10-16-31/h2-24,33,38H,25H2,1H3,(H,37,39)/b22-18+/t33-/m1/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate?
methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate has a molecular weight of 573.71 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-(6-hydroxynaphthalen-2-yl)prop-2-enoyl]amino]-3-tritylsulfanylpropanoate is sourced from PubChem (CID 90322330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).