methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate

C30H30F3NO6S — CID 20638536

IUPACmethyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate
SMILESCOC(=O)CN(C(=O)[C@@H](CCc1ccccc1)CSC(C)=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H30F3NO6S/c1-21(35)41-20-24(11-8-22-6-4-3-5-7-22)29(37)34(18-28(36)38-2)25-12-16-26(17-13-25)39-19-23-9-14-27(15-10-23)40-30(31,32)33/h3-7,9-10,12-17,24H,8,11,18-20H2,1-2H3/t24-/m0/s1
InChIKeyOGLRNASJDTWOMS-DEOSSOPVSA-N
MW589.63 g/mol
LogP6.20
Rot. Bonds13

About methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate

methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate (PubChem CID 20638536) has the molecular formula C30H30F3NO6S and a molecular weight of 589.63 g/mol. Its IUPAC name is methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate
PubChem CID20638536
Molecular FormulaC30H30F3NO6S
Molecular Weight589.63 g/mol
Exact Mass589.17
IUPAC Namemethyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate
SMILESCOC(=O)CN(C(=O)[C@@H](CCc1ccccc1)CSC(C)=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C30H30F3NO6S/c1-21(35)41-20-24(11-8-22-6-4-3-5-7-22)29(37)34(18-28(36)38-2)25-12-16-26(17-13-25)39-19-23-9-14-27(15-10-23)40-30(31,32)33/h3-7,9-10,12-17,24H,8,11,18-20H2,1-2H3/t24-/m0/s1
InChIKeyOGLRNASJDTWOMS-DEOSSOPVSA-N
XLogP6.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate with MolForge

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Related Compounds

methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetate
CID 22120869
methyl 2-[N-[2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-3-[(4-hydroxyphenyl)methyl]anilino]acetate
CID 22120844
2-[4-[(4-phenylmethoxyphenyl)methoxy]-N-[4-phenyl-2-(sulfanylmethyl)butanoyl]anilino]acetic acid
CID 22120800
methyl 2-(N-[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]-3-hydroxyanilino)acetate
CID 22120817
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
1-[4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]ethanone
CID 52561273
2-[N-[4-phenyl-2-(sulfanylmethyl)butanoyl]-4-(pyridin-2-ylmethoxy)anilino]acetic acid
CID 22120776
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
benzyl 3-[4-(trifluoromethoxy)phenyl]propanoate
CID 145346373
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate
CID 175255626
(2S)-2-amino-3-phenyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]propanamide;hydrochloride
CID 119288372

Frequently Asked Questions

What is the IUPAC name of methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate?
The IUPAC name of methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate (CID 20638536) is methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate.
What is the SMILES notation for methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate?
The canonical SMILES for methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate is COC(=O)CN(C(=O)[C@@H](CCc1ccccc1)CSC(C)=O)c1ccc(OCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate?
The InChIKey is OGLRNASJDTWOMS-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H30F3NO6S/c1-21(35)41-20-24(11-8-22-6-4-3-5-7-22)29(37)34(18-28(36)38-2)25-12-16-26(17-13-25)39-19-23-9-14-27(15-10-23)40-30(31,32)33/h3-7,9-10,12-17,24H,8,11,18-20H2,1-2H3/t24-/m0/s1.
What are the key properties of methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate?
methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate has a molecular weight of 589.63 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[N-[(2R)-2-(acetylsulfanylmethyl)-4-phenylbutanoyl]-4-[[4-(trifluoromethoxy)phenyl]methoxy]anilino]acetate is sourced from PubChem (CID 20638536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).