(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid

C13H25NO3 — CID 120615278

IUPAC(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-6-7-8-10(12(16)17)14-11(15)9(2)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyJJKUCHZGEWWQFO-AXDSSHIGSA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds6

About (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid

(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid (PubChem CID 120615278) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
PubChem CID120615278
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)C(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C13H25NO3/c1-6-7-8-10(12(16)17)14-11(15)9(2)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1
InChIKeyJJKUCHZGEWWQFO-AXDSSHIGSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
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
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]hexanoic acid
CID 120614783
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245
(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]hexanoic acid
CID 55009895
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 54546738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid (CID 120615278) is (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid is CCCC[C@H](NC(=O)C(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid?
The InChIKey is JJKUCHZGEWWQFO-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-7-8-10(12(16)17)14-11(15)9(2)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,15)(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid?
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid is sourced from PubChem (CID 120615278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).