(2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid

C19H34F3NO4 — CID 175339697

IUPAC(2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid
SMILESCCCCCC[C@@H](O)[C@@H](CC(F)(F)F)C(=O)N(C)C[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H34F3NO4/c1-5-6-7-8-9-16(24)15(11-19(20,21)22)17(25)23(4)12-14(18(26)27)10-13(2)3/h13-16,24H,5-12H2,1-4H3,(H,26,27)/t14-,15+,16+/m0/s1
InChIKeyXGCUUWBWZNTFGV-ARFHVFGLSA-N
MW397.48 g/mol
LogP4.09
Rot. Bonds13

About (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid

(2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid (PubChem CID 175339697) has the molecular formula C19H34F3NO4 and a molecular weight of 397.48 g/mol. Its IUPAC name is (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid
PubChem CID175339697
Molecular FormulaC19H34F3NO4
Molecular Weight397.48 g/mol
Exact Mass397.24
IUPAC Name(2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid
SMILESCCCCCC[C@@H](O)[C@@H](CC(F)(F)F)C(=O)N(C)C[C@H](CC(C)C)C(=O)O
InChIInChI=1S/C19H34F3NO4/c1-5-6-7-8-9-16(24)15(11-19(20,21)22)17(25)23(4)12-14(18(26)27)10-13(2)3/h13-16,24H,5-12H2,1-4H3,(H,26,27)/t14-,15+,16+/m0/s1
InChIKeyXGCUUWBWZNTFGV-ARFHVFGLSA-N
XLogP4.09
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid (CID 175339697) is (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid is CCCCCC[C@@H](O)[C@@H](CC(F)(F)F)C(=O)N(C)C[C@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is XGCUUWBWZNTFGV-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H34F3NO4/c1-5-6-7-8-9-16(24)15(11-19(20,21)22)17(25)23(4)12-14(18(26)27)10-13(2)3/h13-16,24H,5-12H2,1-4H3,(H,26,27)/t14-,15+,16+/m0/s1.
What are the key properties of (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid?
(2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 397.48 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2R,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)nonanoyl]-methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 175339697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).