tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride

C33H65NNa4O6 — CID 175312951

IUPACtetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCC.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H61NO6.4Na.4H/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(35)39-32(37)28-27-29(34)33(38)40-31(36)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h29H,3-28,34H2,1-2H3;;;;;;;;/q;4*+1;4*-1/t29-;;;;;;;;/m0......../s1
InChIKeyPQIROFWBEXGODU-SCSZDHKKSA-N
MW663.84 g/mol
LogP-2.90
Rot. Bonds28

About tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride

tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride (PubChem CID 175312951) has the molecular formula C33H65NNa4O6 and a molecular weight of 663.84 g/mol. Its IUPAC name is tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride.

Molecular Properties

Compound Nametetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
PubChem CID175312951
Molecular FormulaC33H65NNa4O6
Molecular Weight663.84 g/mol
Exact Mass663.44
IUPAC Nametetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
SMILESCCCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCC.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C33H61NO6.4Na.4H/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(35)39-32(37)28-27-29(34)33(38)40-31(36)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h29H,3-28,34H2,1-2H3;;;;;;;;/q;4*+1;4*-1/t29-;;;;;;;;/m0......../s1
InChIKeyPQIROFWBEXGODU-SCSZDHKKSA-N
XLogP-2.90
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.84
LogP ≤ 5-2.90
H-Bond Donors ≤ 51
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'}

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Related Compounds

dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
1-O-(2-aminoacetyl) 5-O-dodecanoyl (2S)-2-aminopentanedioate
CID 174825686
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337

Frequently Asked Questions

What is the IUPAC name of tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride?
The IUPAC name of tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride (CID 175312951) is tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride.
What is the SMILES notation for tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride?
The canonical SMILES for tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride is CCCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OC(=O)CCCCCCCCCCCCC.[H-].[H-].[H-].[H-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride?
The InChIKey is PQIROFWBEXGODU-SCSZDHKKSA-N. The full InChI is InChI=1S/C33H61NO6.4Na.4H/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(35)39-32(37)28-27-29(34)33(38)40-31(36)26-24-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h29H,3-28,34H2,1-2H3;;;;;;;;/q;4*+1;4*-1/t29-;;;;;;;;/m0......../s1.
What are the key properties of tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride?
tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride has a molecular weight of 663.84 g/mol, XLogP of -2.90, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride is sourced from PubChem (CID 175312951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).