(2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid

C14H20F3N3O3 — CID 126838997

IUPAC(2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(c1nccn1C)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H20F3N3O3/c1-8(2)6-10(13(22)23)19-11(21)7-9(14(15,16)17)12-18-4-5-20(12)3/h4-5,8-10H,6-7H2,1-3H3,(H,19,21)(H,22,23)/t9?,10-/m0/s1
InChIKeyVXIWTFJRYOPMJV-AXDSSHIGSA-N
MW335.33 g/mol
LogP2.07
Rot. Bonds7

About (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid

(2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid (PubChem CID 126838997) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid
PubChem CID126838997
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Name(2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CC(c1nccn1C)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H20F3N3O3/c1-8(2)6-10(13(22)23)19-11(21)7-9(14(15,16)17)12-18-4-5-20(12)3/h4-5,8-10H,6-7H2,1-3H3,(H,19,21)(H,22,23)/t9?,10-/m0/s1
InChIKeyVXIWTFJRYOPMJV-AXDSSHIGSA-N
XLogP2.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.07
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-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid (CID 126838997) is (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CC(c1nccn1C)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid?
The InChIKey is VXIWTFJRYOPMJV-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-8(2)6-10(13(22)23)19-11(21)7-9(14(15,16)17)12-18-4-5-20(12)3/h4-5,8-10H,6-7H2,1-3H3,(H,19,21)(H,22,23)/t9?,10-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid has a molecular weight of 335.33 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[4,4,4-trifluoro-3-(1-methylimidazol-2-yl)butanoyl]amino]pentanoic acid is sourced from PubChem (CID 126838997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).