calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate

C8H20CaN2O7P+ — CID 174743806

IUPACcalcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC(=O)COP(=O)(O)O.[Ca+2].[H+].[H-].[H-]
InChIInChI=1S/C8H17N2O7P.Ca.2H/c9-4-2-1-3-6(10)8(12)17-7(11)5-16-18(13,14)15;;;/h6H,1-5,9-10H2,(H2,13,14,15);;;/q;+2;2*-1/p+1/t6-;;;/m0.../s1
InChIKeyRJMOEIREJOGWKQ-GSUNZCPGSA-O
MW327.31 g/mol
LogP-1.42
Rot. Bonds8

About calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate

calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate (PubChem CID 174743806) has the molecular formula C8H20CaN2O7P+ and a molecular weight of 327.31 g/mol. Its IUPAC name is calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate.

Molecular Properties

Compound Namecalcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
PubChem CID174743806
Molecular FormulaC8H20CaN2O7P+
Molecular Weight327.31 g/mol
Exact Mass327.06
IUPAC Namecalcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
SMILESNCCCC[C@H](N)C(=O)OC(=O)COP(=O)(O)O.[Ca+2].[H+].[H-].[H-]
InChIInChI=1S/C8H17N2O7P.Ca.2H/c9-4-2-1-3-6(10)8(12)17-7(11)5-16-18(13,14)15;;;/h6H,1-5,9-10H2,(H2,13,14,15);;;/q;+2;2*-1/p+1/t6-;;;/m0.../s1
InChIKeyRJMOEIREJOGWKQ-GSUNZCPGSA-O
XLogP-1.42
TPSA162.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 5-1.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate
CID 174743807
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
phosphono (2S)-2,6-diaminohexanoate
CID 57260798
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
CID 174505551
phosphono (2S)-2,6-diaminohexaneperoxoate
CID 54525667
amino (2S)-2,6-diaminohexanoate
CID 18651785
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
potassium;2,6-diaminohexanoic acid;hydride;phosphoric acid
CID 173459851
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
The IUPAC name of calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate (CID 174743806) is calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate.
What is the SMILES notation for calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
The canonical SMILES for calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate is NCCCC[C@H](N)C(=O)OC(=O)COP(=O)(O)O.[Ca+2].[H+].[H-].[H-].
What is the InChIKey of calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
The InChIKey is RJMOEIREJOGWKQ-GSUNZCPGSA-O. The full InChI is InChI=1S/C8H17N2O7P.Ca.2H/c9-4-2-1-3-6(10)8(12)17-7(11)5-16-18(13,14)15;;;/h6H,1-5,9-10H2,(H2,13,14,15);;;/q;+2;2*-1/p+1/t6-;;;/m0.../s1.
What are the key properties of calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate?
calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate has a molecular weight of 327.31 g/mol, XLogP of -1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;hydron;(2-phosphonooxyacetyl) (2S)-2,6-diaminohexanoate is sourced from PubChem (CID 174743806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).