(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

C8H12F3N3O4 — CID 107830131

IUPAC(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESNC(=O)CC[C@@H](NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3N3O4/c9-8(10,11)3-13-7(18)14-4(6(16)17)1-2-5(12)15/h4H,1-3H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t4-/m1/s1
InChIKeyJHLBAJIDWWJDQV-SCSAIBSYSA-N
MW271.19 g/mol
LogP-0.43
Rot. Bonds6

About (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid

(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (PubChem CID 107830131) has the molecular formula C8H12F3N3O4 and a molecular weight of 271.19 g/mol. Its IUPAC name is (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
PubChem CID107830131
Molecular FormulaC8H12F3N3O4
Molecular Weight271.19 g/mol
Exact Mass271.08
IUPAC Name(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
SMILESNC(=O)CC[C@@H](NC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H12F3N3O4/c9-8(10,11)3-13-7(18)14-4(6(16)17)1-2-5(12)15/h4H,1-3H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t4-/m1/s1
InChIKeyJHLBAJIDWWJDQV-SCSAIBSYSA-N
XLogP-0.43
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-amino-2-(2,2-dimethylpropylcarbamoylamino)-5-oxopentanoic acid
CID 61209238
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 115521247
(2S)-4-hydroxy-2-(2,2,2-trifluoroethylcarbamoylamino)butanoic acid
CID 107823851
5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 103995818
(2R)-5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 114006135
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
(2R)-5-amino-5-oxo-2-(2,3,3-trimethylbutylcarbamoylamino)pentanoic acid
CID 107831064
5-amino-2-(tert-butylcarbamoylamino)-5-oxopentanoic acid
CID 43210526
5-amino-2-(2-methylprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 114618020
(2R)-5-amino-2-(2-chloroprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 107831097
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2S)-5-amino-2-(2-methylprop-2-enylcarbamoylamino)-5-oxopentanoic acid
CID 104940138

Frequently Asked Questions

What is the IUPAC name of (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid (CID 107830131) is (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is NC(=O)CC[C@@H](NC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
The InChIKey is JHLBAJIDWWJDQV-SCSAIBSYSA-N. The full InChI is InChI=1S/C8H12F3N3O4/c9-8(10,11)3-13-7(18)14-4(6(16)17)1-2-5(12)15/h4H,1-3H2,(H2,12,15)(H,16,17)(H2,13,14,18)/t4-/m1/s1.
What are the key properties of (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid?
(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid has a molecular weight of 271.19 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107830131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).