(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid

C10H13F6NO3 — CID 107144480

IUPAC(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F6NO3/c1-2-3-4-5(8(19)20)17-7(18)6(9(11,12)13)10(14,15)16/h5-6H,2-4H2,1H3,(H,17,18)(H,19,20)/t5-/m0/s1
InChIKeyLSBQJDNQEXRURL-YFKPBYRVSA-N
MW309.21 g/mol
LogP2.49
Rot. Bonds6

About (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid

(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid (PubChem CID 107144480) has the molecular formula C10H13F6NO3 and a molecular weight of 309.21 g/mol. Its IUPAC name is (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
PubChem CID107144480
Molecular FormulaC10H13F6NO3
Molecular Weight309.21 g/mol
Exact Mass309.08
IUPAC Name(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H13F6NO3/c1-2-3-4-5(8(19)20)17-7(18)6(9(11,12)13)10(14,15)16/h5-6H,2-4H2,1H3,(H,17,18)(H,19,20)/t5-/m0/s1
InChIKeyLSBQJDNQEXRURL-YFKPBYRVSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
CID 120614475
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
2-[[(2R)-2-aminopentanoyl]amino]hexanoic acid
CID 103869500
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
N-(1-amino-1-hydroxyiminopentan-2-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103310807
(2S)-4-amino-4-oxo-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]butanoic acid
CID 103309191
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid (CID 107144480) is (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)C(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid?
The InChIKey is LSBQJDNQEXRURL-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H13F6NO3/c1-2-3-4-5(8(19)20)17-7(18)6(9(11,12)13)10(14,15)16/h5-6H,2-4H2,1H3,(H,17,18)(H,19,20)/t5-/m0/s1.
What are the key properties of (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid?
(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid has a molecular weight of 309.21 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 107144480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).