ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate

C23H33FN2O6S — CID 10140880

IUPACethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)C(C)(C)NC(=O)[C@@H](SC(C)=O)C(C)C
InChIInChI=1S/C23H33FN2O6S/c1-7-32-21(29)18(13-31-12-16-8-10-17(24)11-9-16)25-22(30)23(5,6)26-20(28)19(14(2)3)33-15(4)27/h8-11,14,18-19H,7,12-13H2,1-6H3,(H,25,30)(H,26,28)/t18-,19+/m1/s1
InChIKeyZDUNVQYTMKOFFS-MOPGFXCFSA-N
MW484.59 g/mol
LogP2.59
Rot. Bonds12

About ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate

ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate (PubChem CID 10140880) has the molecular formula C23H33FN2O6S and a molecular weight of 484.59 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate
PubChem CID10140880
Molecular FormulaC23H33FN2O6S
Molecular Weight484.59 g/mol
Exact Mass484.20
IUPAC Nameethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)C(C)(C)NC(=O)[C@@H](SC(C)=O)C(C)C
InChIInChI=1S/C23H33FN2O6S/c1-7-32-21(29)18(13-31-12-16-8-10-17(24)11-9-16)25-22(30)23(5,6)26-20(28)19(14(2)3)33-15(4)27/h8-11,14,18-19H,7,12-13H2,1-6H3,(H,25,30)(H,26,28)/t18-,19+/m1/s1
InChIKeyZDUNVQYTMKOFFS-MOPGFXCFSA-N
XLogP2.59
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-[(3-fluorophenyl)methoxy]propanoate
CID 23519203
[2-(dimethylamino)-2-oxoethyl] 2-[[2-[(2-acetylsulfanyl-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 22253093
ethyl 2-[[2-[(2-bromo-3-methylbutanoyl)amino]-2-methylpropanoyl]amino]-3-phenylmethoxypropanoate
CID 23519207
ethyl (2S)-2-[[2-[[(2S)-2-acetylsulfanyl-1-hydroxy-3-methylbutyl]amino]-2-ethylbutanoyl]amino]-3-phenylmethoxypropanoate
CID 89020309
(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(4-methylphenyl)methoxy]propanoic acid
CID 71076042
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methoxy]propan-2-yl]carbamate
CID 66706655
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 3372562
ethyl (2R)-2-[[2-[[(2S)-2-acetyl-3-methylbutanethioyl]amino]-2-methylpropanoyl]amino]-3-benzylsulfanylpropanoate
CID 87515368
tert-butyl N-[1-[[(2R)-1-[[4-(2-aminophenyl)phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 22883358
(2R)-2-(2,2-dimethylpropanoylamino)-3-phenylmethoxypropanoic acid
CID 59970231
ethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
CID 59975820
ethyl 2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(2-methylphenyl)acetate
CID 20711212

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate?
The IUPAC name of ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate (CID 10140880) is ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate?
The canonical SMILES for ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate is CCOC(=O)[C@@H](COCc1ccc(F)cc1)NC(=O)C(C)(C)NC(=O)[C@@H](SC(C)=O)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate?
The InChIKey is ZDUNVQYTMKOFFS-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H33FN2O6S/c1-7-32-21(29)18(13-31-12-16-8-10-17(24)11-9-16)25-22(30)23(5,6)26-20(28)19(14(2)3)33-15(4)27/h8-11,14,18-19H,7,12-13H2,1-6H3,(H,25,30)(H,26,28)/t18-,19+/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate?
ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate has a molecular weight of 484.59 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-3-[(4-fluorophenyl)methoxy]propanoate is sourced from PubChem (CID 10140880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).