methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate

C20H26F3NO6 — CID 10836532

IUPACmethyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
SMILESCCCCNC(=O)C[C@@H](CC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H26F3NO6/c1-4-5-11-24-16(25)12-15(13-17(26)28-2)30-18(27)19(29-3,20(21,22)23)14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3,(H,24,25)/t15-,19+/m0/s1
InChIKeySNGVXGXPNLDXID-HNAYVOBHSA-N
MW433.42 g/mol
LogP2.87
Rot. Bonds11

About methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate

methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate (PubChem CID 10836532) has the molecular formula C20H26F3NO6 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
PubChem CID10836532
Molecular FormulaC20H26F3NO6
Molecular Weight433.42 g/mol
Exact Mass433.17
IUPAC Namemethyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate
SMILESCCCCNC(=O)C[C@@H](CC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H26F3NO6/c1-4-5-11-24-16(25)12-15(13-17(26)28-2)30-18(27)19(29-3,20(21,22)23)14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3,(H,24,25)/t15-,19+/m0/s1
InChIKeySNGVXGXPNLDXID-HNAYVOBHSA-N
XLogP2.87
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate with MolForge

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Related Compounds

[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
CID 164888857
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
methyl (3R,4R,6S,8S)-4,8-diethyl-6-hydroxy-6-methyl-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 23243023
methyl 11-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 14496577
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
methyl (3R)-12-[(2S)-1-methyl-5-[(1S)-1-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyethyl]pyrrolidin-2-yl]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxydodecanoate
CID 102595508
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
The IUPAC name of methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate (CID 10836532) is methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate.
What is the SMILES notation for methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
The canonical SMILES for methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate is CCCCNC(=O)C[C@@H](CC(=O)OC)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
The InChIKey is SNGVXGXPNLDXID-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H26F3NO6/c1-4-5-11-24-16(25)12-15(13-17(26)28-2)30-18(27)19(29-3,20(21,22)23)14-9-7-6-8-10-14/h6-10,15H,4-5,11-13H2,1-3H3,(H,24,25)/t15-,19+/m0/s1.
What are the key properties of methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate?
methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate has a molecular weight of 433.42 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-(butylamino)-5-oxo-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypentanoate is sourced from PubChem (CID 10836532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).