(2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid

C12H13F3N2O4 — CID 107563901

IUPAC(2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-2-3-7(11(20)21)16-9(18)6-4-5-8(12(13,14)15)17-10(6)19/h4-5,7H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t7-/m0/s1
InChIKeyBZMTYYVLTGXTSO-ZETCQYMHSA-N
MW306.24 g/mol
LogP1.38
Rot. Bonds5

About (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid

(2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid (PubChem CID 107563901) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid
PubChem CID107563901
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name(2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-2-3-7(11(20)21)16-9(18)6-4-5-8(12(13,14)15)17-10(6)19/h4-5,7H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t7-/m0/s1
InChIKeyBZMTYYVLTGXTSO-ZETCQYMHSA-N
XLogP1.38
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid (CID 107563901) is (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid is CCC[C@H](NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
The InChIKey is BZMTYYVLTGXTSO-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-2-3-7(11(20)21)16-9(18)6-4-5-8(12(13,14)15)17-10(6)19/h4-5,7H,2-3H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid?
(2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 107563901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).