ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate

C17H20F3NO5 — CID 87370135

IUPACethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H20F3NO5/c1-3-25-15(23)13(10-9-12-7-5-4-6-8-12)21-11(2)14(22)26-16(24)17(18,19)20/h4-8,11,13,21H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyNGLDPSARCLHYCM-AAEUAGOBSA-N
MW375.34 g/mol
LogP2.16
Rot. Bonds8

About ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate

ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 87370135) has the molecular formula C17H20F3NO5 and a molecular weight of 375.34 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate
PubChem CID87370135
Molecular FormulaC17H20F3NO5
Molecular Weight375.34 g/mol
Exact Mass375.13
IUPAC Nameethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C17H20F3NO5/c1-3-25-15(23)13(10-9-12-7-5-4-6-8-12)21-11(2)14(22)26-16(24)17(18,19)20/h4-8,11,13,21H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyNGLDPSARCLHYCM-AAEUAGOBSA-N
XLogP2.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate (CID 87370135) is ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is NGLDPSARCLHYCM-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H20F3NO5/c1-3-25-15(23)13(10-9-12-7-5-4-6-8-12)21-11(2)14(22)26-16(24)17(18,19)20/h4-8,11,13,21H,3,9-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate?
ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 375.34 g/mol, XLogP of 2.16, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-oxo-1-(2,2,2-trifluoroacetyl)oxypropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 87370135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).