2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid

C13H24N2O4 — CID 43467424

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(=O)NC(C(=O)NC(C(=O)O)C(C)(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-7(2)9(14-8(3)16)11(17)15-10(12(18)19)13(4,5)6/h7,9-10H,1-6H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyGWNGPRHATYDPPI-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.76
Rot. Bonds5

About 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid

2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid (PubChem CID 43467424) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
PubChem CID43467424
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
SMILESCC(=O)NC(C(=O)NC(C(=O)O)C(C)(C)C)C(C)C
InChIInChI=1S/C13H24N2O4/c1-7(2)9(14-8(3)16)11(17)15-10(12(18)19)13(4,5)6/h7,9-10H,1-6H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyGWNGPRHATYDPPI-UHFFFAOYSA-N
XLogP0.76
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101151664
(2S)-3,3-dimethyl-2-(2-methylpropanoylamino)butanoic acid
CID 61143223
(2R)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoic acid
CID 103927205
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-3,3-dimethylbutanoic acid
CID 65229351
(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
tert-butyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 58786092
(2S)-2-[[(2S)-2-(acetyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl]amino]-4-(113C)methyl(1,2,3,4,5-13C5)pentanoic acid
CID 117064517
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 43171197
(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 54018653
3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 64672861
N-(2,2,5-trimethyl-4-oxohexan-3-yl)acetamide
CID 147880102
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]propanoic acid
CID 162671473

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid (CID 43467424) is 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid is CC(=O)NC(C(=O)NC(C(=O)O)C(C)(C)C)C(C)C.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
The InChIKey is GWNGPRHATYDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-7(2)9(14-8(3)16)11(17)15-10(12(18)19)13(4,5)6/h7,9-10H,1-6H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid has a molecular weight of 272.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 43467424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).