sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron

C16H28NNaO5 — CID 71587154

IUPACsodium;(2S)-2-(dodecanoylamino)butanedioate;hydron
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C16H29NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);/q;+1/p-1/t13-;/m0./s1
InChIKeyIEXXLSKKBWIDAC-ZOWNYOTGSA-M
MW337.39 g/mol
LogP-2.60
Rot. Bonds14

About sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron

sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron (PubChem CID 71587154) has the molecular formula C16H28NNaO5 and a molecular weight of 337.39 g/mol. Its IUPAC name is sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron.

Molecular Properties

Compound Namesodium;(2S)-2-(dodecanoylamino)butanedioate;hydron
PubChem CID71587154
Molecular FormulaC16H28NNaO5
Molecular Weight337.39 g/mol
Exact Mass337.19
IUPAC Namesodium;(2S)-2-(dodecanoylamino)butanedioate;hydron
SMILESCCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[Na+]
InChIInChI=1S/C16H29NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);/q;+1/p-1/t13-;/m0./s1
InChIKeyIEXXLSKKBWIDAC-ZOWNYOTGSA-M
XLogP-2.60
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron?
The IUPAC name of sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron (CID 71587154) is sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron.
What is the SMILES notation for sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron?
The canonical SMILES for sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron is CCCCCCCCCCCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[Na+].
What is the InChIKey of sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron?
The InChIKey is IEXXLSKKBWIDAC-ZOWNYOTGSA-M. The full InChI is InChI=1S/C16H29NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20;/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron?
sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron has a molecular weight of 337.39 g/mol, XLogP of -2.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-(dodecanoylamino)butanedioate;hydron is sourced from PubChem (CID 71587154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).