methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate

C38H32N2O3S — CID 59018528

IUPACmethyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)Nc1ncc(-c2ccccc2)o1
InChIInChI=1S/C38H32N2O3S/c1-42-36(41)34(40-37-39-27-35(43-37)29-14-6-2-7-15-29)26-28-22-24-33(25-23-28)44-38(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25,27,34H,26H2,1H3,(H,39,40)/t34-/m0/s1
InChIKeyFFXBCQHRZMYQSB-UMSFTDKQSA-N
MW596.75 g/mol
LogP8.62
Rot. Bonds11

About methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate

methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate (PubChem CID 59018528) has the molecular formula C38H32N2O3S and a molecular weight of 596.75 g/mol. Its IUPAC name is methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate
PubChem CID59018528
Molecular FormulaC38H32N2O3S
Molecular Weight596.75 g/mol
Exact Mass596.21
IUPAC Namemethyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)Nc1ncc(-c2ccccc2)o1
InChIInChI=1S/C38H32N2O3S/c1-42-36(41)34(40-37-39-27-35(43-37)29-14-6-2-7-15-29)26-28-22-24-33(25-23-28)44-38(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25,27,34H,26H2,1H3,(H,39,40)/t34-/m0/s1
InChIKeyFFXBCQHRZMYQSB-UMSFTDKQSA-N
XLogP8.62
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;2-chloro-5-phenyl-1,3-oxazole;methyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate;methyl (2S)-3-(4-hydroxyphenyl)-2-[(5-phenyl-1,3-thiazol-2-yl)amino]propanoate;hydrochloride
CID 161491706
(5-phenyl-1,3-oxazol-2-yl)urea
CID 150463239
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
N-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 164603929
N-[(4-methoxyphenyl)methyl]-5-phenyl-1,3-oxazol-2-amine
CID 25175386
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
tert-butyl (2R)-3-phenyl-2-(pyridin-2-ylamino)propanoate
CID 132549421
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
1-[5-(5-phenyl-1,3-oxazol-2-yl)furan-2-yl]ethanone
CID 15353321
methyl (2S)-3-(4-phenylphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 118356487
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate (CID 59018528) is methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate is COC(=O)[C@H](Cc1ccc(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)Nc1ncc(-c2ccccc2)o1.
What is the InChIKey of methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate?
The InChIKey is FFXBCQHRZMYQSB-UMSFTDKQSA-N. The full InChI is InChI=1S/C38H32N2O3S/c1-42-36(41)34(40-37-39-27-35(43-37)29-14-6-2-7-15-29)26-28-22-24-33(25-23-28)44-38(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25,27,34H,26H2,1H3,(H,39,40)/t34-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate?
methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate has a molecular weight of 596.75 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-phenyl-1,3-oxazol-2-yl)amino]-3-(4-tritylsulfanylphenyl)propanoate is sourced from PubChem (CID 59018528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).