(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid

C10H16F3N3O4 — CID 115521247

IUPAC(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3N3O4/c11-10(12,13)4-1-5-15-9(20)16-6(8(18)19)2-3-7(14)17/h6H,1-5H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t6-/m0/s1
InChIKeyWTHBXUXOYULWDL-LURJTMIESA-N
MW299.25 g/mol
LogP0.35
Rot. Bonds8

About (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid

(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid (PubChem CID 115521247) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
PubChem CID115521247
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)NCCCC(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3N3O4/c11-10(12,13)4-1-5-15-9(20)16-6(8(18)19)2-3-7(14)17/h6H,1-5H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t6-/m0/s1
InChIKeyWTHBXUXOYULWDL-LURJTMIESA-N
XLogP0.35
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-amino-5-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)pentanoic acid
CID 107830131
(2S)-5-amino-2-(3-aminopropylcarbamoylamino)-5-oxopentanoic acid
CID 62273655
5-amino-2-(butylcarbamoylamino)-5-oxopentanoic acid
CID 43210525
(2R)-5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 114006135
5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 103995818
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
(2R)-5-amino-2-(5-methylhexylcarbamoylamino)-5-oxopentanoic acid
CID 107831034
(2R)-5-amino-2-(hexylcarbamoylamino)-5-oxopentanoic acid
CID 107830921
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
5-amino-2-(3-ethylsulfanylpropylcarbamoylamino)-5-oxopentanoic acid
CID 114248323
(2R)-5-amino-2-(3-ethoxypropylcarbamoylamino)-5-oxopentanoic acid
CID 114006057

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid (CID 115521247) is (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid is NC(=O)CC[C@H](NC(=O)NCCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
The InChIKey is WTHBXUXOYULWDL-LURJTMIESA-N. The full InChI is InChI=1S/C10H16F3N3O4/c11-10(12,13)4-1-5-15-9(20)16-6(8(18)19)2-3-7(14)17/h6H,1-5H2,(H2,14,17)(H,18,19)(H2,15,16,20)/t6-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid?
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 115521247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).