tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

C23H32F3NO7 — CID 10480770

IUPACtert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
SMILESCO[C@](C(=O)N[C@@H](COCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H32F3NO7/c1-20(2,3)33-17(28)14-32-13-16(18(29)34-21(4,5)6)27-19(30)22(31-7,23(24,25)26)15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,27,30)/t16-,22-/m0/s1
InChIKeyXFKCBBFYRWTYEE-AOMKIAJQSA-N
MW491.50 g/mol
LogP3.28
Rot. Bonds9

About tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate

tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (PubChem CID 10480770) has the molecular formula C23H32F3NO7 and a molecular weight of 491.50 g/mol. Its IUPAC name is tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
PubChem CID10480770
Molecular FormulaC23H32F3NO7
Molecular Weight491.50 g/mol
Exact Mass491.21
IUPAC Nametert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate
SMILESCO[C@](C(=O)N[C@@H](COCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H32F3NO7/c1-20(2,3)33-17(28)14-32-13-16(18(29)34-21(4,5)6)27-19(30)22(31-7,23(24,25)26)15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,27,30)/t16-,22-/m0/s1
InChIKeyXFKCBBFYRWTYEE-AOMKIAJQSA-N
XLogP3.28
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate with MolForge

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Related Compounds

(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
CID 102095413
ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
(2R)-3,3,3-trifluoro-N-[(2R)-1-hydroxy-3-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-methoxy-2-phenylpropanamide
CID 53388067
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23789359
[(2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10629615
(2R)-N-[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 101097136
(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid
CID 10069650
(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 10252194
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate (CID 10480770) is tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is CO[C@](C(=O)N[C@@H](COCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(c1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
The InChIKey is XFKCBBFYRWTYEE-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H32F3NO7/c1-20(2,3)33-17(28)14-32-13-16(18(29)34-21(4,5)6)27-19(30)22(31-7,23(24,25)26)15-11-9-8-10-12-15/h8-12,16H,13-14H2,1-7H3,(H,27,30)/t16-,22-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate?
tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate has a molecular weight of 491.50 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 10480770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).