methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate

C28H31NO5S — CID 68973009

IUPACmethyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(CCc1ccccc1)SCc1ccc(OC)cc1
InChIInChI=1S/C28H31NO5S/c1-32-24-16-13-23(14-17-24)20-35-25(18-15-21-9-5-3-6-10-21)26(27(30)33-2)29-28(31)34-19-22-11-7-4-8-12-22/h3-14,16-17,25-26H,15,18-20H2,1-2H3,(H,29,31)
InChIKeyHNCOVKIZAWMUNA-UHFFFAOYSA-N
MW493.63 g/mol
LogP5.40
Rot. Bonds12

About methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate

methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 68973009) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID68973009
Molecular FormulaC28H31NO5S
Molecular Weight493.63 g/mol
Exact Mass493.19
IUPAC Namemethyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C(CCc1ccccc1)SCc1ccc(OC)cc1
InChIInChI=1S/C28H31NO5S/c1-32-24-16-13-23(14-17-24)20-35-25(18-15-21-9-5-3-6-10-21)26(27(30)33-2)29-28(31)34-19-22-11-7-4-8-12-22/h3-14,16-17,25-26H,15,18-20H2,1-2H3,(H,29,31)
InChIKeyHNCOVKIZAWMUNA-UHFFFAOYSA-N
XLogP5.40
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.63
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
CID 87445104
(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 101003151
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11145404
dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
CID 10688597
4-(4-methoxyphenyl)-2-methyl-2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxybutanoic acid
CID 70010416
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
CID 87446616
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 68973009) is methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)C(NC(=O)OCc1ccccc1)C(CCc1ccccc1)SCc1ccc(OC)cc1.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is HNCOVKIZAWMUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-32-24-16-13-23(14-17-24)20-35-25(18-15-21-9-5-3-6-10-21)26(27(30)33-2)29-28(31)34-19-22-11-7-4-8-12-22/h3-14,16-17,25-26H,15,18-20H2,1-2H3,(H,29,31).
What are the key properties of methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate?
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 493.63 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 68973009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).