5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid

C12H22N2O4 — CID 170732658

IUPAC5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
SMILESCC(C)CC(C)C(=O)NC(CCC(=O)O)C(N)=O
InChIInChI=1S/C12H22N2O4/c1-7(2)6-8(3)12(18)14-9(11(13)17)4-5-10(15)16/h7-9H,4-6H2,1-3H3,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyKRSJXRREAVJITG-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.50
Rot. Bonds8

About 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid

5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid (PubChem CID 170732658) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
PubChem CID170732658
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid
SMILESCC(C)CC(C)C(=O)NC(CCC(=O)O)C(N)=O
InChIInChI=1S/C12H22N2O4/c1-7(2)6-8(3)12(18)14-9(11(13)17)4-5-10(15)16/h7-9H,4-6H2,1-3H3,(H2,13,17)(H,14,18)(H,15,16)
InChIKeyKRSJXRREAVJITG-UHFFFAOYSA-N
XLogP0.50
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-methyl-5-[[(3S)-5-methyl-2-oxohexan-3-yl]amino]-5-oxopentanoic acid
CID 170261624
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
(4R)-5-amino-4-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
CID 18647841
(2S)-2-[(2-amino-4-carboxybutanoyl)amino]-4-methylpentanoic acid
CID 79001418
(4S)-5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoic acid
CID 175971135
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-5-oxopentanoic acid
CID 166997811
(4S)-5-amino-4-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-(prop-2-enoylamino)butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]-5-oxopentanoic acid
CID 102404280
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233979
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175912300
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 175899248
2-[[2-[[5-amino-2-[(2-amino-4-carboxybutanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 18264946
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233579

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid?
The IUPAC name of 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid (CID 170732658) is 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid is CC(C)CC(C)C(=O)NC(CCC(=O)O)C(N)=O.
What is the InChIKey of 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid?
The InChIKey is KRSJXRREAVJITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-7(2)6-8(3)12(18)14-9(11(13)17)4-5-10(15)16/h7-9H,4-6H2,1-3H3,(H2,13,17)(H,14,18)(H,15,16).
What are the key properties of 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid?
5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,4-dimethylpentanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 170732658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).