methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate

C17H22F3NO4 — CID 102095413

IUPACmethyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=O)OC
InChIInChI=1S/C17H22F3NO4/c1-5-11(2)13(14(22)24-3)21-15(23)16(25-4,17(18,19)20)12-9-7-6-8-10-12/h6-11,13H,5H2,1-4H3,(H,21,23)/t11-,13-,16?/m0/s1
InChIKeyCRCSEGSCEHWYSH-BWGCTNMISA-N
MW361.36 g/mol
LogP2.79
Rot. Bonds7

About methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate

methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate (PubChem CID 102095413) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
PubChem CID102095413
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Namemethyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=O)OC
InChIInChI=1S/C17H22F3NO4/c1-5-11(2)13(14(22)24-3)21-15(23)16(25-4,17(18,19)20)12-9-7-6-8-10-12/h6-11,13H,5H2,1-4H3,(H,21,23)/t11-,13-,16?/m0/s1
InChIKeyCRCSEGSCEHWYSH-BWGCTNMISA-N
XLogP2.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate with MolForge

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Related Compounds

ethyl (2R)-3-methyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butanoate
CID 11371864
(2R)-3-phenyl-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]propanoic acid
CID 16681607
(2R)-N-[(3S)-4-butyl-4-hydroxy-2-methyloctan-3-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 10252194
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
ethyl (E)-5-phenyl-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pent-2-enoate
CID 5375170
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
(2R)-2-(4-chlorophenyl)-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]acetic acid
CID 10069650
(2R)-3,3,3-trifluoro-N-[(2R)-1-hydroxy-3-[2-(2-methoxyethoxy)ethoxy]propan-2-yl]-2-methoxy-2-phenylpropanamide
CID 53388067
(2R)-N-[(1R)-2,2-dimethyl-1-naphthalen-1-ylpropyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 101097136

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate (CID 102095413) is methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate is CC[C@H](C)[C@H](NC(=O)C(OC)(c1ccccc1)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate?
The InChIKey is CRCSEGSCEHWYSH-BWGCTNMISA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-5-11(2)13(14(22)24-3)21-15(23)16(25-4,17(18,19)20)12-9-7-6-8-10-12/h6-11,13H,5H2,1-4H3,(H,21,23)/t11-,13-,16?/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate has a molecular weight of 361.36 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]pentanoate is sourced from PubChem (CID 102095413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).