2-(6-acetamidohexanoylamino)-3-methylpentanoic acid

C14H26N2O4 — CID 43356416

IUPAC2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCCCNC(C)=O)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-10(2)13(14(19)20)16-12(18)8-6-5-7-9-15-11(3)17/h10,13H,4-9H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyZIZKZXKCVDFEEX-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.30
Rot. Bonds10

About 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid

2-(6-acetamidohexanoylamino)-3-methylpentanoic acid (PubChem CID 43356416) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
PubChem CID43356416
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-(6-acetamidohexanoylamino)-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CCCCCNC(C)=O)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-4-10(2)13(14(19)20)16-12(18)8-6-5-7-9-15-11(3)17/h10,13H,4-9H2,1-3H3,(H,15,17)(H,16,18)(H,19,20)
InChIKeyZIZKZXKCVDFEEX-UHFFFAOYSA-N
XLogP1.30
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]pentanoic acid
CID 59816523
(2S)-2-(docosanoylamino)-3-methylpentanoic acid
CID 139298732
3-methyl-2-(tetradecanoylamino)pentanoic acid
CID 13002787
(2S,3S)-3-methyl-2-(pentadecanoylamino)pentanoic acid
CID 10196275
(2S)-3-methyl-2-(octadecanoylamino)pentanoic acid
CID 90103267
(2S,3S)-2-(henicosanoylamino)-3-methylpentanoic acid
CID 171116876
2-(henicosanoylamino)-3-methylpentanoic acid
CID 11690720
(2S)-3-methyl-2-(13-methyltetradecanoylamino)pentanoic acid
CID 87871301
6-acetamido-N-butan-2-ylhexanamide
CID 60652726
(2S)-3-methyl-2-[4-(methylamino)butanoylamino]pentanoic acid
CID 61174333
2-(4-chlorobutanoylamino)-3-methylpentanoic acid
CID 3503073
2-[[(Z)-dodec-5-enoyl]amino]-3-methylpentanoic acid
CID 59782266

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid?
The IUPAC name of 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid (CID 43356416) is 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid.
What is the SMILES notation for 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid?
The canonical SMILES for 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid is CCC(C)C(NC(=O)CCCCCNC(C)=O)C(=O)O.
What is the InChIKey of 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid?
The InChIKey is ZIZKZXKCVDFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-4-10(2)13(14(19)20)16-12(18)8-6-5-7-9-15-11(3)17/h10,13H,4-9H2,1-3H3,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid?
2-(6-acetamidohexanoylamino)-3-methylpentanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetamidohexanoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 43356416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).