disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)

C32H56N2Na2O10 — CID 175234729

IUPACdisodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
SMILESCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].CCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H29NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-15(20)22-16(21)13(17)11-12-14(18)19;;/h2*13H,2-12,17H2,1H3,(H,18,19);;/q;;2*+1/p-2
InChIKeyODPPEIFDENFJBG-UHFFFAOYSA-L
MW674.78 g/mol
LogP-3.10
Rot. Bonds26

About disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)

disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate) (PubChem CID 175234729) has the molecular formula C32H56N2Na2O10 and a molecular weight of 674.78 g/mol. Its IUPAC name is disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate).

Molecular Properties

Compound Namedisodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
PubChem CID175234729
Molecular FormulaC32H56N2Na2O10
Molecular Weight674.78 g/mol
Exact Mass674.37
IUPAC Namedisodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
SMILESCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].CCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H29NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-15(20)22-16(21)13(17)11-12-14(18)19;;/h2*13H,2-12,17H2,1H3,(H,18,19);;/q;;2*+1/p-2
InChIKeyODPPEIFDENFJBG-UHFFFAOYSA-L
XLogP-3.10
TPSA219.04 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 5-3.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
CID 142746686
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 175411211
potassium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 174756989

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)?
The IUPAC name of disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate) (CID 175234729) is disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate).
What is the SMILES notation for disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)?
The canonical SMILES for disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate) is CCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].CCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)?
The InChIKey is ODPPEIFDENFJBG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H29NO5.2Na/c2*1-2-3-4-5-6-7-8-9-10-15(20)22-16(21)13(17)11-12-14(18)19;;/h2*13H,2-12,17H2,1H3,(H,18,19);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)?
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate) has a molecular weight of 674.78 g/mol, XLogP of -3.10, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate) is sourced from PubChem (CID 175234729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).