(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid

C10H15F3N2O5 — CID 61144339

IUPAC(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)5-20-4-3-8(17)15-6(9(18)19)1-2-7(14)16/h6H,1-5H2,(H2,14,16)(H,15,17)(H,18,19)/t6-/m0/s1
InChIKeyHMLWMZXOYWRDJG-LURJTMIESA-N
MW300.23 g/mol
LogP-0.21
Rot. Bonds9

About (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid

(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid (PubChem CID 61144339) has the molecular formula C10H15F3N2O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
PubChem CID61144339
Molecular FormulaC10H15F3N2O5
Molecular Weight300.23 g/mol
Exact Mass300.09
IUPAC Name(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)5-20-4-3-8(17)15-6(9(18)19)1-2-7(14)16/h6H,1-5H2,(H2,14,16)(H,15,17)(H,18,19)/t6-/m0/s1
InChIKeyHMLWMZXOYWRDJG-LURJTMIESA-N
XLogP-0.21
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 55104203
(2R)-5-amino-5-oxo-2-(3-propoxypropanoylamino)pentanoic acid
CID 107830090
(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
CID 61152760
(2S)-5-amino-2-(3-ethoxypropanoylamino)-5-oxopentanoic acid
CID 62591193
5-amino-2-[[7-[(4-amino-1-carboxy-4-oxobutyl)amino]-7-oxoheptanoyl]amino]-5-oxopentanoic acid
CID 22096663
(2S)-5-amino-5-oxo-2-[(2-propoxyacetyl)amino]pentanoic acid
CID 107937845
5-methoxy-5-oxo-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]pentanoic acid
CID 103206219
5-amino-2-[(6-amino-4,4-dimethylhexanoyl)amino]-5-oxopentanoic acid
CID 65292107
2-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123280236
(2R)-5-amino-2-(4-aminopentanoylamino)-5-oxopentanoic acid
CID 114006011
2-[[4-[(4-acetamido-4-carboxybutanoyl)amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoic acid
CID 123933276
(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 107830131

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid (CID 61144339) is (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid is NC(=O)CC[C@H](NC(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
The InChIKey is HMLWMZXOYWRDJG-LURJTMIESA-N. The full InChI is InChI=1S/C10H15F3N2O5/c11-10(12,13)5-20-4-3-8(17)15-6(9(18)19)1-2-7(14)16/h6H,1-5H2,(H2,14,16)(H,15,17)(H,18,19)/t6-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid?
(2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid has a molecular weight of 300.23 g/mol, XLogP of -0.21, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]pentanoic acid is sourced from PubChem (CID 61144339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).