calcium bis(2-amino-4-methoxybutanoate)

C10H20CaN2O6 — CID 23618824

IUPACcalcium bis(2-amino-4-methoxybutanoate)
SMILESCOCCC(N)C(=O)[O-].COCCC(N)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H11NO3.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4H,2-3,6H2,1H3,(H,7,8);/q;;+2/p-2
InChIKeyRTDVALPBCNHNSC-UHFFFAOYSA-L
MW304.36 g/mol
LogP-4.18
Rot. Bonds8

About calcium bis(2-amino-4-methoxybutanoate)

calcium bis(2-amino-4-methoxybutanoate) (PubChem CID 23618824) has the molecular formula C10H20CaN2O6 and a molecular weight of 304.36 g/mol. Its IUPAC name is calcium bis(2-amino-4-methoxybutanoate).

Molecular Properties

Compound Namecalcium bis(2-amino-4-methoxybutanoate)
PubChem CID23618824
Molecular FormulaC10H20CaN2O6
Molecular Weight304.36 g/mol
Exact Mass304.09
IUPAC Namecalcium bis(2-amino-4-methoxybutanoate)
SMILESCOCCC(N)C(=O)[O-].COCCC(N)C(=O)[O-].[Ca+2]
InChIInChI=1S/2C5H11NO3.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4H,2-3,6H2,1H3,(H,7,8);/q;;+2/p-2
InChIKeyRTDVALPBCNHNSC-UHFFFAOYSA-L
XLogP-4.18
TPSA150.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 5-4.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of calcium bis(2-amino-4-methoxybutanoate)?
The IUPAC name of calcium bis(2-amino-4-methoxybutanoate) (CID 23618824) is calcium bis(2-amino-4-methoxybutanoate).
What is the SMILES notation for calcium bis(2-amino-4-methoxybutanoate)?
The canonical SMILES for calcium bis(2-amino-4-methoxybutanoate) is COCCC(N)C(=O)[O-].COCCC(N)C(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis(2-amino-4-methoxybutanoate)?
The InChIKey is RTDVALPBCNHNSC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H11NO3.Ca/c2*1-9-3-2-4(6)5(7)8;/h2*4H,2-3,6H2,1H3,(H,7,8);/q;;+2/p-2.
What are the key properties of calcium bis(2-amino-4-methoxybutanoate)?
calcium bis(2-amino-4-methoxybutanoate) has a molecular weight of 304.36 g/mol, XLogP of -4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(2-amino-4-methoxybutanoate) is sourced from PubChem (CID 23618824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).