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

C13H24N2O4 — CID 43171197

IUPAC2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-6-8(4)11(13(18)19)15-12(17)10(7(2)3)14-9(5)16/h7-8,10-11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyLWLIKYVTRGFSHC-UHFFFAOYSA-N
MW272.35 g/mol
LogP0.76
Rot. Bonds7

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

2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid (PubChem CID 43171197) 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-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
PubChem CID43171197
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)C(NC(C)=O)C(C)C)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-6-8(4)11(13(18)19)15-12(17)10(7(2)3)14-9(5)16/h7-8,10-11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19)
InChIKeyLWLIKYVTRGFSHC-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61137926
(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
2-(2-acetamidopropanoylamino)-3-methylpentanoic acid
CID 19431410
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 18224161
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
2-[[2-(2-acetamidopropanoylamino)-3-methylbutanoyl]amino]-3-methylpentanamide
CID 23276427
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 22706407
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 22702457
(2S,3S)-2-acetamido-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-3-methylpentanamide
CID 101137791
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-3-methylpentanoic acid
CID 61174009
(2S)-2-[[(2R,3S)-2-hydroxy-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 101466455

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid (CID 43171197) is 2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)C(NC(C)=O)C(C)C)C(=O)O.
What is the InChIKey of 2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid?
The InChIKey is LWLIKYVTRGFSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-6-8(4)11(13(18)19)15-12(17)10(7(2)3)14-9(5)16/h7-8,10-11H,6H2,1-5H3,(H,14,16)(H,15,17)(H,18,19).
What are the key properties of 2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid?
2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylpentanoic acid has a molecular weight of 272.35 g/mol, XLogP of 0.76, 7 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-methylpentanoic acid is sourced from PubChem (CID 43171197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).