(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid

C13H19F3N2O3 — CID 104930405

IUPAC(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-8(2)7-10(11(19)20)17-12(21)18-5-3-9(4-6-18)13(14,15)16/h3,8,10H,4-7H2,1-2H3,(H,17,21)(H,19,20)/t10-/m1/s1
InChIKeyCIISCENLXPAUOF-SNVBAGLBSA-N
MW308.30 g/mol
LogP2.39
Rot. Bonds4

About (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid

(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid (PubChem CID 104930405) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
PubChem CID104930405
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C13H19F3N2O3/c1-8(2)7-10(11(19)20)17-12(21)18-5-3-9(4-6-18)13(14,15)16/h3,8,10H,4-7H2,1-2H3,(H,17,21)(H,19,20)/t10-/m1/s1
InChIKeyCIISCENLXPAUOF-SNVBAGLBSA-N
XLogP2.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid (CID 104930405) is (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid is CC(C)C[C@@H](NC(=O)N1CC=C(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
The InChIKey is CIISCENLXPAUOF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c1-8(2)7-10(11(19)20)17-12(21)18-5-3-9(4-6-18)13(14,15)16/h3,8,10H,4-7H2,1-2H3,(H,17,21)(H,19,20)/t10-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid has a molecular weight of 308.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 104930405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).