disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol

C16H23NNa2O6 — CID 175751518

IUPACdisodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1.N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H16O2.C5H9NO4.2Na/c1-2-3-4-5-9-6-10(12)8-11(13)7-9;6-3(5(9)10)1-2-4(7)8;;/h6-8,12-13H,2-5H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2/t;3-;;/m.0../s1
InChIKeyCBSDQOWCXUXKLH-ZRVYWVIDSA-L
MW371.34 g/mol
LogP-6.57
Rot. Bonds8

About disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol

disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol (PubChem CID 175751518) has the molecular formula C16H23NNa2O6 and a molecular weight of 371.34 g/mol. Its IUPAC name is disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol.

Molecular Properties

Compound Namedisodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol
PubChem CID175751518
Molecular FormulaC16H23NNa2O6
Molecular Weight371.34 g/mol
Exact Mass371.13
IUPAC Namedisodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol
SMILESCCCCCc1cc(O)cc(O)c1.N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C11H16O2.C5H9NO4.2Na/c1-2-3-4-5-9-6-10(12)8-11(13)7-9;6-3(5(9)10)1-2-4(7)8;;/h6-8,12-13H,2-5H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2/t;3-;;/m.0../s1
InChIKeyCBSDQOWCXUXKLH-ZRVYWVIDSA-L
XLogP-6.57
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 5-6.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

disodium;2-aminopentanedioate;dodecan-1-ol
CID 174776149
CID 175718629
CID 175718629
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CID 175396926
potassium;disodium;2-aminopentanedioate;dodecane
CID 175396924
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
tetrasodium;2-aminopentanedioate;diacetate
CID 18668480
tetrasodium;2-aminopentanedioate;oxalate
CID 175012253
(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
tris((2S)-2-aminopentanedioate);bis(cerium(3+))
CID 160944724
(2S)-2-aminopentanedioate;nickel(2+)
CID 87532151
copper (2S)-2-aminopentanedioate
CID 87093217

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol?
The IUPAC name of disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol (CID 175751518) is disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol.
What is the SMILES notation for disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol?
The canonical SMILES for disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol is CCCCCc1cc(O)cc(O)c1.N[C@@H](CCC(=O)[O-])C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol?
The InChIKey is CBSDQOWCXUXKLH-ZRVYWVIDSA-L. The full InChI is InChI=1S/C11H16O2.C5H9NO4.2Na/c1-2-3-4-5-9-6-10(12)8-11(13)7-9;6-3(5(9)10)1-2-4(7)8;;/h6-8,12-13H,2-5H2,1H3;3H,1-2,6H2,(H,7,8)(H,9,10);;/q;;2*+1/p-2/t;3-;;/m.0../s1.
What are the key properties of disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol?
disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol has a molecular weight of 371.34 g/mol, XLogP of -6.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-aminopentanedioate;5-pentylbenzene-1,3-diol is sourced from PubChem (CID 175751518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).