(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

C15H15F3N2O6 — CID 174413869

IUPAC(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESNC(=O)C(CCC(=O)OC(=O)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H15F3N2O6/c16-15(17,18)13(23)26-11(21)7-6-10(12(19)22)20-14(24)25-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,19,22)(H,20,24)
InChIKeyZQWKINCWIWVMJZ-UHFFFAOYSA-N
MW376.29 g/mol
LogP1.18
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate

(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 174413869) has the molecular formula C15H15F3N2O6 and a molecular weight of 376.29 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
PubChem CID174413869
Molecular FormulaC15H15F3N2O6
Molecular Weight376.29 g/mol
Exact Mass376.09
IUPAC Name(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
SMILESNC(=O)C(CCC(=O)OC(=O)C(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H15F3N2O6/c16-15(17,18)13(23)26-11(21)7-6-10(12(19)22)20-14(24)25-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,19,22)(H,20,24)
InChIKeyZQWKINCWIWVMJZ-UHFFFAOYSA-N
XLogP1.18
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
(2,2,2-trifluoroacetyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 174584245
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11493537
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
benzyl (4R)-5-amino-4-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoate
CID 12873811
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate (CID 174413869) is (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is NC(=O)C(CCC(=O)OC(=O)C(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ZQWKINCWIWVMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O6/c16-15(17,18)13(23)26-11(21)7-6-10(12(19)22)20-14(24)25-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,19,22)(H,20,24).
What are the key properties of (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate?
(2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 376.29 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 174413869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).