3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid

C12H22N2O4 — CID 64672861

IUPAC3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)NC(C)(C)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-7(2)10(13-8(3)15)11(18)14-12(4,5)6-9(16)17/h7,10H,6H2,1-5H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyZECBLTXINZPQRG-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.52
Rot. Bonds6

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

3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid (PubChem CID 64672861) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid
PubChem CID64672861
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid
SMILESCC(=O)NC(C(=O)NC(C)(C)CC(=O)O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-7(2)10(13-8(3)15)11(18)14-12(4,5)6-9(16)17/h7,10H,6H2,1-5H3,(H,13,15)(H,14,18)(H,16,17)
InChIKeyZECBLTXINZPQRG-UHFFFAOYSA-N
XLogP0.52
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
CID 62041552
3-(2,3-dimethylbutanoylamino)-3-methylbutanoic acid
CID 64670496
3-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3-methylbutanoic acid
CID 64700892
2-[(2-acetamido-3-methylbutanoyl)amino]-3,3-dimethylbutanoic acid
CID 43467424
2-acetamido-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methylbutanamide
CID 114010724
(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
3-[[3-(ethylamino)-2-methylpropanoyl]amino]-3-methylbutanoic acid
CID 64700346
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
tert-butyl 2-[[2-[[2-[[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoate
CID 71614402
3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
CID 60825146
3-(3-aminobutanoylamino)-3-methylbutanoic acid
CID 64684104
2-acetamido-N-(1-hydroxy-3-methylbutan-2-yl)-3-methylbutanamide
CID 79252016

Frequently Asked Questions

What is the IUPAC name of 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid (CID 64672861) is 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid is CC(=O)NC(C(=O)NC(C)(C)CC(=O)O)C(C)C.
What is the InChIKey of 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid?
The InChIKey is ZECBLTXINZPQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(2)10(13-8(3)15)11(18)14-12(4,5)6-9(16)17/h7,10H,6H2,1-5H3,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid?
3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 64672861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).