sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate

C17H30NNaO5 — CID 23668603

IUPACsodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1
InChIKeyIWIUXJGIDSGWDN-UQKRIMTDSA-M
MW351.42 g/mol
LogP-0.99
Rot. Bonds15

About sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate

sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate (PubChem CID 23668603) has the molecular formula C17H30NNaO5 and a molecular weight of 351.42 g/mol. Its IUPAC name is sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Namesodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate
PubChem CID23668603
Molecular FormulaC17H30NNaO5
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Namesodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Na+]
InChIInChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1
InChIKeyIWIUXJGIDSGWDN-UQKRIMTDSA-M
XLogP-0.99
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-acetyl-L-glutamic acid
CID 70914
N-acetylglutamic acid
CID 185
Lauroyl Glutamic Acid
CID 93133
Disodium Stearoyl Glutamate
CID 94480
Triethanolamine lauroyl glutamate
CID 104536
Disodium Lauroyl Glutamate
CID 11337766
Sodium Stearoyl Glutamate
CID 23688969
Sodium Myristoyl Glutamate
CID 56843039
Potassium Myristoyl Glutamate
CID 71587263
Disodium Capryloyl Glutamate
CID 71587566
L-Glutamic acid, N-(1-oxohexadecyl)-
CID 161955
Palmitoyl Alanine
CID 14961184

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate?
The IUPAC name of sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate (CID 23668603) is sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate?
The canonical SMILES for sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate?
The InChIKey is IWIUXJGIDSGWDN-UQKRIMTDSA-M. The full InChI is InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m0./s1.
What are the key properties of sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate?
sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate has a molecular weight of 351.42 g/mol, XLogP of -0.99, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(dodecanoylamino)-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 23668603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).