(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid

C12H16F3N3O3 — CID 61138033

IUPAC(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)5-8(11(20)21)16-10(19)6-18-4-3-9(17-18)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t8-/m0/s1
InChIKeyIJXNUQAUYNHHHC-QMMMGPOBSA-N
MW307.27 g/mol
LogP1.52
Rot. Bonds6

About (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid (PubChem CID 61138033) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
PubChem CID61138033
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)5-8(11(20)21)16-10(19)6-18-4-3-9(17-18)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t8-/m0/s1
InChIKeyIJXNUQAUYNHHHC-QMMMGPOBSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid (CID 61138033) is (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)Cn1ccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
The InChIKey is IJXNUQAUYNHHHC-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7(2)5-8(11(20)21)16-10(19)6-18-4-3-9(17-18)12(13,14)15/h3-4,7-8H,5-6H2,1-2H3,(H,16,19)(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 61138033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).