disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride

C13H28N4Na2O5 — CID 174505551

IUPACdisodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
SMILESNCCCC[C@H](N)C(=O)OC(=O)OC(=O)[C@@H](N)CCCCN.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H26N4O5.2Na.2H/c14-7-3-1-5-9(16)11(18)21-13(20)22-12(19)10(17)6-2-4-8-15;;;;/h9-10H,1-8,14-17H2;;;;/q;2*+1;2*-1/t9-,10-;;;;/m0..../s1
InChIKeyNYEULVGIIHJGAV-IJBXMQGASA-N
MW366.37 g/mol
LogP-6.66
Rot. Bonds10

About disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride

disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride (PubChem CID 174505551) has the molecular formula C13H28N4Na2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride.

Molecular Properties

Compound Namedisodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
PubChem CID174505551
Molecular FormulaC13H28N4Na2O5
Molecular Weight366.37 g/mol
Exact Mass366.19
IUPAC Namedisodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride
SMILESNCCCC[C@H](N)C(=O)OC(=O)OC(=O)[C@@H](N)CCCCN.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C13H26N4O5.2Na.2H/c14-7-3-1-5-9(16)11(18)21-13(20)22-12(19)10(17)6-2-4-8-15;;;;/h9-10H,1-8,14-17H2;;;;/q;2*+1;2*-1/t9-,10-;;;;/m0..../s1
InChIKeyNYEULVGIIHJGAV-IJBXMQGASA-N
XLogP-6.66
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 5-6.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

amino (2S)-2,6-diaminohexanoate
CID 18651785
(2-iodoacetyl) (2S)-2,6-diaminohexanoate
CID 87584112
(2-aminoacetyl) 2,8-diaminooctanoate
CID 56999097
CID 172722392
CID 172722392
acetyl (2S)-2,6-diaminohexanoate;trihydrate
CID 174752678
4-aminobutanoyl (2R)-2,5-diaminopentanoate
CID 174727380
[2-[(2S)-2,6-diaminohexanoyl]oxy-2-oxoethyl] (2S)-2,6-diaminohexanoate;hydrochloride
CID 174780244
diaminomethyl (2S)-2,6-diaminohexanoate
CID 87634064
bromomethyl (2S)-2,6-diaminohexanoate
CID 174174403
sodium 2,6-diaminohexanoic acid
CID 18320454
12-aminododecyl (2S)-2,6-diaminohexanoate
CID 175019301
ethyl (2R)-2,6-diaminohexanoate
CID 7018921

Frequently Asked Questions

What is the IUPAC name of disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride?
The IUPAC name of disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride (CID 174505551) is disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride.
What is the SMILES notation for disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride?
The canonical SMILES for disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride is NCCCC[C@H](N)C(=O)OC(=O)OC(=O)[C@@H](N)CCCCN.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride?
The InChIKey is NYEULVGIIHJGAV-IJBXMQGASA-N. The full InChI is InChI=1S/C13H26N4O5.2Na.2H/c14-7-3-1-5-9(16)11(18)21-13(20)22-12(19)10(17)6-2-4-8-15;;;;/h9-10H,1-8,14-17H2;;;;/q;2*+1;2*-1/t9-,10-;;;;/m0..../s1.
What are the key properties of disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride?
disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride has a molecular weight of 366.37 g/mol, XLogP of -6.66, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2S)-2,6-diaminohexanoyl]oxycarbonyl (2S)-2,6-diaminohexanoate;hydride is sourced from PubChem (CID 174505551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).