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

C12H24N2O3 — CID 23274590

IUPAC2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate
SMILESCCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)CC
InChIInChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBCVIOZZGJNOEQS-UHFFFAOYSA-N
MW244.33 g/mol
LogP-1.08
Rot. Bonds7

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

2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate (PubChem CID 23274590) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate.

Molecular Properties

Compound Name2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate
PubChem CID23274590
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate
SMILESCCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)CC
InChIInChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)
InChIKeyBCVIOZZGJNOEQS-UHFFFAOYSA-N
XLogP-1.08
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 5-1.08
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-methylpentanoate?
The IUPAC name of 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate (CID 23274590) is 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate.
What is the SMILES notation for 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate?
The canonical SMILES for 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate is CCC(C)C([NH3+])C(=O)NC(C(=O)[O-])C(C)CC.
What is the InChIKey of 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate?
The InChIKey is BCVIOZZGJNOEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-7(3)9(13)11(15)14-10(12(16)17)8(4)6-2/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate?
2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-methylpentanoate has a molecular weight of 244.33 g/mol, XLogP of -1.08, 7 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-methylpentanoate is sourced from PubChem (CID 23274590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).