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

C10H16F3NO3 — CID 120614475

IUPAC(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-3-4-5-7(9(16)17)14-8(15)6(2)10(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeySTZFFZWGSZNKCS-MLWJPKLSSA-N
MW255.24 g/mol
LogP1.94
Rot. Bonds6

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

(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid (PubChem CID 120614475) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
PubChem CID120614475
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H16F3NO3/c1-3-4-5-7(9(16)17)14-8(15)6(2)10(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1
InChIKeySTZFFZWGSZNKCS-MLWJPKLSSA-N
XLogP1.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
(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
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-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 120614783
2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 87526152
2-[2-(aminomethyl)butanoylamino]hexanoic acid
CID 65229403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid (CID 120614475) is (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid is CCCC[C@H](NC(=O)C(C)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid?
The InChIKey is STZFFZWGSZNKCS-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-4-5-7(9(16)17)14-8(15)6(2)10(11,12)13/h6-7H,3-5H2,1-2H3,(H,14,15)(H,16,17)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid?
(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.94, 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-methylpropanoyl)amino]hexanoic acid is sourced from PubChem (CID 120614475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).