disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate

C8H15NNa2O6 — CID 161259430

IUPACdisodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate
SMILESCCCN[C@@H](CCO)C(=O)O.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H15NO3.CH2O3.2Na/c1-2-4-8-6(3-5-9)7(10)11;2-1(3)4;;/h6,8-9H,2-5H2,1H3,(H,10,11);(H2,2,3,4);;/q;;2*+1/p-2/t6-;;;/m0.../s1
InChIKeyVHLQBBMEEZENMN-GSUNZCPGSA-L
MW267.19 g/mol
LogP-8.62
Rot. Bonds6

About disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate

disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate (PubChem CID 161259430) has the molecular formula C8H15NNa2O6 and a molecular weight of 267.19 g/mol. Its IUPAC name is disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate.

Molecular Properties

Compound Namedisodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate
PubChem CID161259430
Molecular FormulaC8H15NNa2O6
Molecular Weight267.19 g/mol
Exact Mass267.07
IUPAC Namedisodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate
SMILESCCCN[C@@H](CCO)C(=O)O.O=C([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C7H15NO3.CH2O3.2Na/c1-2-4-8-6(3-5-9)7(10)11;2-1(3)4;;/h6,8-9H,2-5H2,1H3,(H,10,11);(H2,2,3,4);;/q;;2*+1/p-2/t6-;;;/m0.../s1
InChIKeyVHLQBBMEEZENMN-GSUNZCPGSA-L
XLogP-8.62
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 5-8.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate?
The IUPAC name of disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate (CID 161259430) is disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate.
What is the SMILES notation for disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate?
The canonical SMILES for disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate is CCCN[C@@H](CCO)C(=O)O.O=C([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate?
The InChIKey is VHLQBBMEEZENMN-GSUNZCPGSA-L. The full InChI is InChI=1S/C7H15NO3.CH2O3.2Na/c1-2-4-8-6(3-5-9)7(10)11;2-1(3)4;;/h6,8-9H,2-5H2,1H3,(H,10,11);(H2,2,3,4);;/q;;2*+1/p-2/t6-;;;/m0.../s1.
What are the key properties of disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate?
disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate has a molecular weight of 267.19 g/mol, XLogP of -8.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-4-hydroxy-2-(propylamino)butanoic acid;carbonate is sourced from PubChem (CID 161259430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).