(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid

C7H8F3NO5 — CID 154053458

IUPAC(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO5/c8-7(9,10)6(15)16-5(14)3(11)1-2-4(12)13/h3H,1-2,11H2,(H,12,13)/t3-/m0/s1
InChIKeyXYXVRQBJSOMXKM-VKHMYHEASA-N
MW243.14 g/mol
LogP-0.19
Rot. Bonds4

About (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid

(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid (PubChem CID 154053458) has the molecular formula C7H8F3NO5 and a molecular weight of 243.14 g/mol. Its IUPAC name is (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
PubChem CID154053458
Molecular FormulaC7H8F3NO5
Molecular Weight243.14 g/mol
Exact Mass243.04
IUPAC Name(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
SMILESN[C@@H](CCC(=O)O)C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO5/c8-7(9,10)6(15)16-5(14)3(11)1-2-4(12)13/h3H,1-2,11H2,(H,12,13)/t3-/m0/s1
InChIKeyXYXVRQBJSOMXKM-VKHMYHEASA-N
XLogP-0.19
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.14
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278
4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
CID 19065649
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid
CID 138683541
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?
The IUPAC name of (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid (CID 154053458) is (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?
The canonical SMILES for (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid is N[C@@H](CCC(=O)O)C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?
The InChIKey is XYXVRQBJSOMXKM-VKHMYHEASA-N. The full InChI is InChI=1S/C7H8F3NO5/c8-7(9,10)6(15)16-5(14)3(11)1-2-4(12)13/h3H,1-2,11H2,(H,12,13)/t3-/m0/s1.
What are the key properties of (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid?
(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid has a molecular weight of 243.14 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid is sourced from PubChem (CID 154053458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).