[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C22H24F3NO5 — CID 10455846

IUPAC[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(=O)N[C@H](CCc1ccccc1)COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO5/c1-29-20(28)26-18(14-13-16-9-5-3-6-10-16)15-31-19(27)21(30-2,22(23,24)25)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,26,28)/t18-,21+/m1/s1
InChIKeyZOVCTKDGHDBDFR-NQIIRXRSSA-N
MW439.43 g/mol
LogP3.99
Rot. Bonds9

About [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10455846) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10455846
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(=O)N[C@H](CCc1ccccc1)COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C22H24F3NO5/c1-29-20(28)26-18(14-13-16-9-5-3-6-10-16)15-31-19(27)21(30-2,22(23,24)25)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,26,28)/t18-,21+/m1/s1
InChIKeyZOVCTKDGHDBDFR-NQIIRXRSSA-N
XLogP3.99
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1,1-difluoro-4-phenylbutan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428021
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23789359
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(E,5S)-7-phenyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46915248
[(3R)-3-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxymethyl]pent-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10816443
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
[(2R)-2-(2-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23256176
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10455846) is [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(=O)N[C@H](CCc1ccccc1)COC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is ZOVCTKDGHDBDFR-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-29-20(28)26-18(14-13-16-9-5-3-6-10-16)15-31-19(27)21(30-2,22(23,24)25)17-11-7-4-8-12-17/h3-12,18H,13-15H2,1-2H3,(H,26,28)/t18-,21+/m1/s1.
What are the key properties of [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 439.43 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(methoxycarbonylamino)-4-phenylbutyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10455846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).