3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid

C12H22N2O4 — CID 65261304

IUPAC3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(=O)NC(C)C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7(13-8(2)15)9(16)14-12(5,6)11(3,4)10(17)18/h7H,1-6H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeySWTMPQBKYLIKNV-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds5

About 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid

3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid (PubChem CID 65261304) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid
PubChem CID65261304
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid
SMILESCC(=O)NC(C)C(=O)NC(C)(C)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-7(13-8(2)15)9(16)14-12(5,6)11(3,4)10(17)18/h7H,1-6H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeySWTMPQBKYLIKNV-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Glycyl-alanyl-valine
CID 129439
Glycyl-glycyl-valine
CID 193555
(2R)-2-(2-acetamidoacetamido)-3-methylbutanoic acid
CID 28215910
Ala-Gly-Val
CID 49864477
N-(N-Glycylglycyl)-DL-valine
CID 86550
2-[[2-[(1-Carboxy-2-methylpropyl)amino]-2-oxoacetyl]amino]-3-methylbutanoic acid
CID 5231395
(S)-2-(2-Aminoacetamido)-3,3-dimethylbutanoic acid
CID 61160757
(S)-2-((S)-2-amino-3,3-dimethylbutanamido)-3,3-dimethylbutanoic acid
CID 61161897
Ala-Ala-Val
CID 101619734
(2S)-2-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoacetyl]amino]-3-methylbutanoic acid
CID 13461668
t-Leucylglycylglycin
CID 61161403
t-Leucyl-l-alanine
CID 61173855

Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid (CID 65261304) is 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid is CC(=O)NC(C)C(=O)NC(C)(C)C(C)(C)C(=O)O.
What is the InChIKey of 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid?
The InChIKey is SWTMPQBKYLIKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(13-8(2)15)9(16)14-12(5,6)11(3,4)10(17)18/h7H,1-6H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid?
3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamidopropanoylamino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).