4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid

C13H24N2O4 — CID 62041552

IUPAC4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)NC(C(=O)NC(C)(C)CCC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)11(14-9(3)16)12(19)15-13(4,5)7-6-10(17)18/h8,11H,6-7H2,1-5H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyXNPRQJLIHPFYQY-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.91
Rot. Bonds7

About 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid

4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid (PubChem CID 62041552) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
PubChem CID62041552
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid
SMILESCC(=O)NC(C(=O)NC(C)(C)CCC(=O)O)C(C)C
InChIInChI=1S/C13H24N2O4/c1-8(2)11(14-9(3)16)12(19)15-13(4,5)7-6-10(17)18/h8,11H,6-7H2,1-5H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyXNPRQJLIHPFYQY-UHFFFAOYSA-N
XLogP0.91
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 64672861
4-methyl-4-(2-methylsulfonylpropanoylamino)pentanoic acid
CID 112700739
4-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 62049630
3-[(2-acetamido-3-methylbutanoyl)-tert-butylamino]propanoic acid
CID 60825146
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
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861
4-[(3-cyclohexyl-2-methylpropanoyl)amino]-4-methylpentanoic acid
CID 119204002
4-[2-(2,4-dichlorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119203778
4-(1-cyclopropylethylcarbamoylamino)-4-methylpentanoic acid
CID 62047793
4-[bis(2-methylpropyl)carbamoylamino]-4-methylpentanoic acid
CID 62049660

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid (CID 62041552) is 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid is CC(=O)NC(C(=O)NC(C)(C)CCC(=O)O)C(C)C.
What is the InChIKey of 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid?
The InChIKey is XNPRQJLIHPFYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-8(2)11(14-9(3)16)12(19)15-13(4,5)7-6-10(17)18/h8,11H,6-7H2,1-5H3,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid?
4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid has a molecular weight of 272.35 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-3-methylbutanoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 62041552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).