(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid

C13H20F3N3O3 — CID 122585934

IUPAC(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid
SMILESCN[C@H](C(=O)O)[C@H](O)[C@H](C)Cc1nccn1CCC(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-8(11(20)10(17-2)12(21)22)7-9-18-4-6-19(9)5-3-13(14,15)16/h4,6,8,10-11,17,20H,3,5,7H2,1-2H3,(H,21,22)/t8-,10+,11-/m1/s1
InChIKeyUWEFTZFMVGTJIA-DVVUODLYSA-N
MW323.32 g/mol
LogP1.05
Rot. Bonds8

About (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid

(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid (PubChem CID 122585934) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid
PubChem CID122585934
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Name(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid
SMILESCN[C@H](C(=O)O)[C@H](O)[C@H](C)Cc1nccn1CCC(F)(F)F
InChIInChI=1S/C13H20F3N3O3/c1-8(11(20)10(17-2)12(21)22)7-9-18-4-6-19(9)5-3-13(14,15)16/h4,6,8,10-11,17,20H,3,5,7H2,1-2H3,(H,21,22)/t8-,10+,11-/m1/s1
InChIKeyUWEFTZFMVGTJIA-DVVUODLYSA-N
XLogP1.05
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid?
The IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid (CID 122585934) is (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid.
What is the SMILES notation for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid?
The canonical SMILES for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid is CN[C@H](C(=O)O)[C@H](O)[C@H](C)Cc1nccn1CCC(F)(F)F.
What is the InChIKey of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid?
The InChIKey is UWEFTZFMVGTJIA-DVVUODLYSA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-8(11(20)10(17-2)12(21)22)7-9-18-4-6-19(9)5-3-13(14,15)16/h4,6,8,10-11,17,20H,3,5,7H2,1-2H3,(H,21,22)/t8-,10+,11-/m1/s1.
What are the key properties of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid?
(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid has a molecular weight of 323.32 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)-5-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]pentanoic acid is sourced from PubChem (CID 122585934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).