5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid

C11H22N2O3 — CID 104685698

IUPAC5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid
SMILESCCC(CN)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-9(7-12)10(14)13-6-4-5-8(2)11(15)16/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQVKTVIPTQSIMJU-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.59
Rot. Bonds8

About 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid

5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid (PubChem CID 104685698) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid
PubChem CID104685698
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid
SMILESCCC(CN)C(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C11H22N2O3/c1-3-9(7-12)10(14)13-6-4-5-8(2)11(15)16/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyQVKTVIPTQSIMJU-UHFFFAOYSA-N
XLogP0.59
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.59
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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid?
The IUPAC name of 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid (CID 104685698) is 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid?
The canonical SMILES for 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid is CCC(CN)C(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid?
The InChIKey is QVKTVIPTQSIMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-3-9(7-12)10(14)13-6-4-5-8(2)11(15)16/h8-9H,3-7,12H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid?
5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid has a molecular weight of 230.31 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminomethyl)butanoylamino]-2-methylpentanoic acid is sourced from PubChem (CID 104685698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).