disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate

C22H35NNa2O5 — CID 14557705

IUPACdisodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate
SMILESO=C([O-])CCNC(=O)C(CC1CCCCC1)CC(CC1CCCCC1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H37NO5.2Na/c24-20(25)11-12-23-21(26)18(13-16-7-3-1-4-8-16)15-19(22(27)28)14-17-9-5-2-6-10-17;;/h16-19H,1-15H2,(H,23,26)(H,24,25)(H,27,28);;/q;2*+1/p-2
InChIKeyJZMKLZAODSPFON-UHFFFAOYSA-L
MW439.50 g/mol
LogP-4.44
Rot. Bonds11

About disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate

disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate (PubChem CID 14557705) has the molecular formula C22H35NNa2O5 and a molecular weight of 439.50 g/mol. Its IUPAC name is disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate.

Molecular Properties

Compound Namedisodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate
PubChem CID14557705
Molecular FormulaC22H35NNa2O5
Molecular Weight439.50 g/mol
Exact Mass439.23
IUPAC Namedisodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate
SMILESO=C([O-])CCNC(=O)C(CC1CCCCC1)CC(CC1CCCCC1)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C22H37NO5.2Na/c24-20(25)11-12-23-21(26)18(13-16-7-3-1-4-8-16)15-19(22(27)28)14-17-9-5-2-6-10-17;;/h16-19H,1-15H2,(H,23,26)(H,24,25)(H,27,28);;/q;2*+1/p-2
InChIKeyJZMKLZAODSPFON-UHFFFAOYSA-L
XLogP-4.44
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 5-4.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate?
The IUPAC name of disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate (CID 14557705) is disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate.
What is the SMILES notation for disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate?
The canonical SMILES for disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate is O=C([O-])CCNC(=O)C(CC1CCCCC1)CC(CC1CCCCC1)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate?
The InChIKey is JZMKLZAODSPFON-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H37NO5.2Na/c24-20(25)11-12-23-21(26)18(13-16-7-3-1-4-8-16)15-19(22(27)28)14-17-9-5-2-6-10-17;;/h16-19H,1-15H2,(H,23,26)(H,24,25)(H,27,28);;/q;2*+1/p-2.
What are the key properties of disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate?
disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate has a molecular weight of 439.50 g/mol, XLogP of -4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-(2-carboxylatoethylamino)-2,4-bis(cyclohexylmethyl)-5-oxopentanoate is sourced from PubChem (CID 14557705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).