(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

C13H20F3N3O4 — CID 14013573

IUPAC(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1
InChIKeyMUYCUFZXUZRHSL-IUCAKERBSA-N
MW339.31 g/mol
LogP0.24
Rot. Bonds7

About (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14013573) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14013573
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid
SMILESN[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1
InChIKeyMUYCUFZXUZRHSL-IUCAKERBSA-N
XLogP0.24
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

L-Alanyl-L-proline
CID 83525
L-Lysyl-L-proline
CID 171204
1-D-Alanyl-L-proline
CID 6454191
(2S,2'S)-Pyrosaccharopine
CID 131752421
(2S)-6-amino-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]hexanoic Acid
CID 444454
H-Leu-Ala-Pro-OH
CID 9835925
(2S)-1-[(2S)-2-[(1-carboxy-4-methylpentyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 44317220
Glu-Pro
CID 11218768
Prolyl-proline
CID 11622593
N-(8-amino-1-carboxyoctyl)-alanyl-proline
CID 5487171
Gln-Pro
CID 11736661
Glycyl-glycyl-proline
CID 97051

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid (CID 14013573) is (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MUYCUFZXUZRHSL-IUCAKERBSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c14-13(15,16)12(23)18-6-2-1-4-8(17)10(20)19-7-3-5-9(19)11(21)22/h8-9H,1-7,17H2,(H,18,23)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 339.31 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14013573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).