methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate

C28H30N2O5S — CID 22120869

IUPACmethyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate
SMILESCOC(=O)CN(C(=O)C(CCc1ccccc1)CSC(C)=O)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C28H30N2O5S/c1-21(31)36-20-23(12-11-22-8-4-3-5-9-22)28(33)30(18-27(32)34-2)25-13-15-26(16-14-25)35-19-24-10-6-7-17-29-24/h3-10,13-17,23H,11-12,18-20H2,1-2H3
InChIKeyWJJOLKIJVRXCJV-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.70
Rot. Bonds12

About methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate

methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate (PubChem CID 22120869) has the molecular formula C28H30N2O5S and a molecular weight of 506.62 g/mol. Its IUPAC name is methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate
PubChem CID22120869
Molecular FormulaC28H30N2O5S
Molecular Weight506.62 g/mol
Exact Mass506.19
IUPAC Namemethyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate
SMILESCOC(=O)CN(C(=O)C(CCc1ccccc1)CSC(C)=O)c1ccc(OCc2ccccn2)cc1
InChIInChI=1S/C28H30N2O5S/c1-21(31)36-20-23(12-11-22-8-4-3-5-9-22)28(33)30(18-27(32)34-2)25-13-15-26(16-14-25)35-19-24-10-6-7-17-29-24/h3-10,13-17,23H,11-12,18-20H2,1-2H3
InChIKeyWJJOLKIJVRXCJV-UHFFFAOYSA-N
XLogP4.70
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate
CID 20638536
2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid
CID 22120776
methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate
CID 22120844
methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate
CID 22120817
methyl 2-[4-(pyridin-2-ylmethoxy)phenyl]acetate
CID 23549386
2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
CID 22120800
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
(2S)-4-methyl-2-(propan-2-ylamino)-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-3-one
CID 59915344
2-methyl-2-methylsulfanyl-4-[4-(pyridin-2-ylmethoxy)phenyl]butanamide
CID 123858091
methyl 3-[N-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylethoxy)anilino]propanoate
CID 142651252
4-pyridin-2-yl-2-(2-pyridin-2-ylethyl)butanoic acid
CID 54563679
2-methyl-3-[[4-(pyridin-2-ylmethoxy)phenyl]methylsulfanyl]propan-1-ol
CID 111463900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate?
The IUPAC name of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate (CID 22120869) is methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate.
What is the SMILES notation for methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate?
The canonical SMILES for methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate is COC(=O)CN(C(=O)C(CCc1ccccc1)CSC(C)=O)c1ccc(OCc2ccccn2)cc1.
What is the InChIKey of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate?
The InChIKey is WJJOLKIJVRXCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5S/c1-21(31)36-20-23(12-11-22-8-4-3-5-9-22)28(33)30(18-27(32)34-2)25-13-15-26(16-14-25)35-19-24-10-6-7-17-29-24/h3-10,13-17,23H,11-12,18-20H2,1-2H3.
What are the key properties of methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate?
methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate has a molecular weight of 506.62 g/mol, XLogP of 4.70, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate is sourced from PubChem (CID 22120869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).