disodium;(2S)-2-(dodecanoylamino)pentanedioate

C17H29NNa2O5 — CID 11337766

IUPACdisodium;(2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H31NO5.2Na/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;2*+1/p-2/t14-;;/m0../s1
InChIKeyHWUINYGRRJTXGE-UTLKBRERSA-L
MW373.40 g/mol
LogP-5.32
Rot. Bonds15

About disodium;(2S)-2-(dodecanoylamino)pentanedioate

disodium;(2S)-2-(dodecanoylamino)pentanedioate (PubChem CID 11337766) has the molecular formula C17H29NNa2O5 and a molecular weight of 373.40 g/mol. Its IUPAC name is disodium;(2S)-2-(dodecanoylamino)pentanedioate.

Molecular Properties

Compound Namedisodium;(2S)-2-(dodecanoylamino)pentanedioate
PubChem CID11337766
Molecular FormulaC17H29NNa2O5
Molecular Weight373.40 g/mol
Exact Mass373.18
IUPAC Namedisodium;(2S)-2-(dodecanoylamino)pentanedioate
SMILESCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H31NO5.2Na/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;2*+1/p-2/t14-;;/m0../s1
InChIKeyHWUINYGRRJTXGE-UTLKBRERSA-L
XLogP-5.32
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 5-5.32
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 disodium;(2S)-2-(dodecanoylamino)pentanedioate?
The IUPAC name of disodium;(2S)-2-(dodecanoylamino)pentanedioate (CID 11337766) is disodium;(2S)-2-(dodecanoylamino)pentanedioate.
What is the SMILES notation for disodium;(2S)-2-(dodecanoylamino)pentanedioate?
The canonical SMILES for disodium;(2S)-2-(dodecanoylamino)pentanedioate is CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-(dodecanoylamino)pentanedioate?
The InChIKey is HWUINYGRRJTXGE-UTLKBRERSA-L. The full InChI is InChI=1S/C17H31NO5.2Na/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;2*+1/p-2/t14-;;/m0../s1.
What are the key properties of disodium;(2S)-2-(dodecanoylamino)pentanedioate?
disodium;(2S)-2-(dodecanoylamino)pentanedioate has a molecular weight of 373.40 g/mol, XLogP of -5.32, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-(dodecanoylamino)pentanedioate is sourced from PubChem (CID 11337766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).