2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate

C11H22N2O3 — CID 5246011

IUPAC2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate
SMILESCCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)C
InChIInChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBCXBIONYYJCSDF-UHFFFAOYSA-N
MW230.31 g/mol
LogP-1.47
Rot. Bonds6

About 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate

2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate (PubChem CID 5246011) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate
PubChem CID5246011
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate
SMILESCCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)C
InChIInChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyBCXBIONYYJCSDF-UHFFFAOYSA-N
XLogP-1.47
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate?
The IUPAC name of 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate (CID 5246011) is 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate is CCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)C.
What is the InChIKey of 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate?
The InChIKey is BCXBIONYYJCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-5-7(4)8(12)10(14)13-9(6(2)3)11(15)16/h6-9H,5,12H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate?
2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate has a molecular weight of 230.31 g/mol, XLogP of -1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 5246011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).