methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate

C14H16F3NO5S — CID 101227987

IUPACmethyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)[C@H](CS(=O)(=O)C(F)(F)F)NC(=O)CCc1ccccc1
InChIInChI=1S/C14H16F3NO5S/c1-23-13(20)11(9-24(21,22)14(15,16)17)18-12(19)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyDSWUPKCNHBTAPA-NSHDSACASA-N
MW367.35 g/mol
LogP1.21
Rot. Bonds7

About methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate

methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate (PubChem CID 101227987) has the molecular formula C14H16F3NO5S and a molecular weight of 367.35 g/mol. Its IUPAC name is methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate
PubChem CID101227987
Molecular FormulaC14H16F3NO5S
Molecular Weight367.35 g/mol
Exact Mass367.07
IUPAC Namemethyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate
SMILESCOC(=O)[C@H](CS(=O)(=O)C(F)(F)F)NC(=O)CCc1ccccc1
InChIInChI=1S/C14H16F3NO5S/c1-23-13(20)11(9-24(21,22)14(15,16)17)18-12(19)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyDSWUPKCNHBTAPA-NSHDSACASA-N
XLogP1.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
methyl (2S)-2-benzamido-3-(trifluoromethylsulfonyl)propanoate
CID 101227983
3-ethoxy-3-oxo-2-(3-phenylpropanoylamino)propane-1-sulfonic acid
CID 174658350
methyl 3-(N-phenylanilino)-2-(3-phenylpropanoylamino)propanoate
CID 70820124
4-oxo-3-(3-phenylpropanoylamino)pentanoic acid
CID 22339955
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
4-methyl-2-(3-phenylpropanoylamino)pentanamide
CID 22574938
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
(2R)-2-(3-phenylpropanoylamino)butanedioic acid
CID 59098389
methyl 2-(octanoylamino)-3-phenylpropanoate
CID 531518
methyl 3-phenyl-2-(tetradecanoylamino)propanoate
CID 54789812

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate?
The IUPAC name of methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate (CID 101227987) is methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate.
What is the SMILES notation for methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate?
The canonical SMILES for methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate is COC(=O)[C@H](CS(=O)(=O)C(F)(F)F)NC(=O)CCc1ccccc1.
What is the InChIKey of methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate?
The InChIKey is DSWUPKCNHBTAPA-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3NO5S/c1-23-13(20)11(9-24(21,22)14(15,16)17)18-12(19)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate?
methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate has a molecular weight of 367.35 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3-phenylpropanoylamino)-3-(trifluoromethylsulfonyl)propanoate is sourced from PubChem (CID 101227987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).