6-(2,3-dimethylpentanoylamino)hexanoic acid

C13H25NO3 — CID 120522549

IUPAC6-(2,3-dimethylpentanoylamino)hexanoic acid
SMILESCCC(C)C(C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H25NO3/c1-4-10(2)11(3)13(17)14-9-7-5-6-8-12(15)16/h10-11H,4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyZTEJBDMIQSJZGG-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.43
Rot. Bonds9

About 6-(2,3-dimethylpentanoylamino)hexanoic acid

6-(2,3-dimethylpentanoylamino)hexanoic acid (PubChem CID 120522549) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 6-(2,3-dimethylpentanoylamino)hexanoic acid.

Molecular Properties

Compound Name6-(2,3-dimethylpentanoylamino)hexanoic acid
PubChem CID120522549
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name6-(2,3-dimethylpentanoylamino)hexanoic acid
SMILESCCC(C)C(C)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C13H25NO3/c1-4-10(2)11(3)13(17)14-9-7-5-6-8-12(15)16/h10-11H,4-9H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyZTEJBDMIQSJZGG-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-(2-methylbutanoylamino)heptanoic acid
CID 24690343
7-[[(2S)-2-amino-3-methylpentanoyl]amino]heptanoic acid
CID 61172355
6-[[2-(carbamoylamino)-3-methylpentanoyl]amino]hexanoic acid
CID 43352951
5-(2-methoxypropanoylamino)pentanoic acid
CID 115731347
4-[[(2S)-1-[6-[[(2S)-2-(3-carboxypropanoylamino)-3-methylpentanoyl]amino]hexylamino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 89427866
7-(2-propylpentanoylamino)heptanoic acid
CID 82985548
7-[(2-methyl-3-methylsulfanylpropanoyl)amino]heptanoic acid
CID 119227388
6-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hexanoic acid
CID 119220138
7-(3-ethylpentan-2-ylcarbamoylamino)heptanoic acid
CID 63842379
6-(methoxycarbonylamino)hexanoic acid
CID 22382374
7-[2-(carbamoylamino)propanoylamino]heptanoic acid
CID 43358941
7-[[(2R)-2-aminopentanoyl]amino]heptanoic acid
CID 103869350

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylpentanoylamino)hexanoic acid?
The IUPAC name of 6-(2,3-dimethylpentanoylamino)hexanoic acid (CID 120522549) is 6-(2,3-dimethylpentanoylamino)hexanoic acid.
What is the SMILES notation for 6-(2,3-dimethylpentanoylamino)hexanoic acid?
The canonical SMILES for 6-(2,3-dimethylpentanoylamino)hexanoic acid is CCC(C)C(C)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-(2,3-dimethylpentanoylamino)hexanoic acid?
The InChIKey is ZTEJBDMIQSJZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-10(2)11(3)13(17)14-9-7-5-6-8-12(15)16/h10-11H,4-9H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 6-(2,3-dimethylpentanoylamino)hexanoic acid?
6-(2,3-dimethylpentanoylamino)hexanoic acid has a molecular weight of 243.35 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylpentanoylamino)hexanoic acid is sourced from PubChem (CID 120522549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).