sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone

C13H16NNaO5 — CID 161124735

IUPACsodium;(2S)-2-aminopentanedioic acid;2-phenylethanone
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=[C-]Cc1ccccc1.[Na+]
InChIInChI=1S/C8H7O.C5H9NO4.Na/c9-7-6-8-4-2-1-3-5-8;6-3(5(9)10)1-2-4(7)8;/h1-5H,6H2;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1
InChIKeyZSOYCYMDYYDCEK-RJXKWAGSSA-N
MW289.26 g/mol
LogP-2.39
Rot. Bonds6

About sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone

sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone (PubChem CID 161124735) has the molecular formula C13H16NNaO5 and a molecular weight of 289.26 g/mol. Its IUPAC name is sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone.

Molecular Properties

Compound Namesodium;(2S)-2-aminopentanedioic acid;2-phenylethanone
PubChem CID161124735
Molecular FormulaC13H16NNaO5
Molecular Weight289.26 g/mol
Exact Mass289.09
IUPAC Namesodium;(2S)-2-aminopentanedioic acid;2-phenylethanone
SMILESN[C@@H](CCC(=O)O)C(=O)O.O=[C-]Cc1ccccc1.[Na+]
InChIInChI=1S/C8H7O.C5H9NO4.Na/c9-7-6-8-4-2-1-3-5-8;6-3(5(9)10)1-2-4(7)8;/h1-5H,6H2;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1
InChIKeyZSOYCYMDYYDCEK-RJXKWAGSSA-N
XLogP-2.39
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 5-2.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopentanedioic acid;benzene
CID 161035359
(2S)-2-aminopentanedioic acid;toluene
CID 67117620
sodium;(2R)-2-aminopentanedioic acid;hydride
CID 172998244
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
4-aminobutanoic acid;(2S)-2-aminopentanedioic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 68766473
(2S)-2-aminopentanedioic acid;2-hydroxy-2-phenylacetic acid
CID 70362572
sodium;(2R)-2-aminopentanedioic acid;hydride;hydrate
CID 173032516
(2S)-2-aminopentanedioic acid;anisole
CID 70447699
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;chromium
CID 87792997

Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone?
The IUPAC name of sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone (CID 161124735) is sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone.
What is the SMILES notation for sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone?
The canonical SMILES for sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone is N[C@@H](CCC(=O)O)C(=O)O.O=[C-]Cc1ccccc1.[Na+].
What is the InChIKey of sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone?
The InChIKey is ZSOYCYMDYYDCEK-RJXKWAGSSA-N. The full InChI is InChI=1S/C8H7O.C5H9NO4.Na/c9-7-6-8-4-2-1-3-5-8;6-3(5(9)10)1-2-4(7)8;/h1-5H,6H2;3H,1-2,6H2,(H,7,8)(H,9,10);/q-1;;+1/t;3-;/m.0./s1.
What are the key properties of sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone?
sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone has a molecular weight of 289.26 g/mol, XLogP of -2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-aminopentanedioic acid;2-phenylethanone is sourced from PubChem (CID 161124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).