(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid

C8H13F3N2O3 — CID 123386173

IUPAC(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid
SMILESNCCCC(C(=O)C(F)(F)F)[C@H](N)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)6(14)4(2-1-3-12)5(13)7(15)16/h4-5H,1-3,12-13H2,(H,15,16)/t4?,5-/m0/s1
InChIKeyADJKYGPJICMAGX-AKGZTFGVSA-N
MW242.20 g/mol
LogP-0.12
Rot. Bonds6

About (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid

(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid (PubChem CID 123386173) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid
PubChem CID123386173
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid
SMILESNCCCC(C(=O)C(F)(F)F)[C@H](N)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)6(14)4(2-1-3-12)5(13)7(15)16/h4-5H,1-3,12-13H2,(H,15,16)/t4?,5-/m0/s1
InChIKeyADJKYGPJICMAGX-AKGZTFGVSA-N
XLogP-0.12
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-propan-2-ylpentanoic acid
CID 104681083
(2S,3S)-2,6-diamino-3-methylhexanoic acid
CID 147560820
zinc 2,5-diaminopentanoic acid
CID 56838280
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
CID 87187240
bis(2,5-diaminopentanoic acid);trihydrochloride
CID 175233947
cerium;(2R)-2,5-diaminopentanoic acid
CID 175036694
(2S)-2-amino-3-(hydroxymethyl)butanedioic acid
CID 45122523
2-amino-4,4,4-trifluoro-3-oxobutanoic acid
CID 23453164
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
carbamic acid;2,5-diaminopentanoic acid
CID 22153959
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
bis((2R)-2,5-diaminopentanoic acid);formaldehyde
CID 174922370

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid?
The IUPAC name of (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid (CID 123386173) is (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid.
What is the SMILES notation for (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid?
The canonical SMILES for (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid is NCCCC(C(=O)C(F)(F)F)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid?
The InChIKey is ADJKYGPJICMAGX-AKGZTFGVSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)6(14)4(2-1-3-12)5(13)7(15)16/h4-5H,1-3,12-13H2,(H,15,16)/t4?,5-/m0/s1.
What are the key properties of (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid?
(2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid has a molecular weight of 242.20 g/mol, XLogP of -0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-3-(2,2,2-trifluoroacetyl)hexanoic acid is sourced from PubChem (CID 123386173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).