(2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol

C9H20N2O6 — CID 87905289

IUPAC(2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol
SMILESN[C@@H](CCC(=O)O)C(=O)O.OCCNCCO
InChIInChI=1S/C5H9NO4.C4H11NO2/c6-3(5(9)10)1-2-4(7)8;6-3-1-5-2-4-7/h3H,1-2,6H2,(H,7,8)(H,9,10);5-7H,1-4H2/t3-;/m0./s1
InChIKeyHBMXIUZCIHAKCU-DFWYDOINSA-N
MW252.27 g/mol
LogP-2.18
Rot. Bonds8

About (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol

(2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol (PubChem CID 87905289) has the molecular formula C9H20N2O6 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol
PubChem CID87905289
Molecular FormulaC9H20N2O6
Molecular Weight252.27 g/mol
Exact Mass252.13
IUPAC Name(2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol
SMILESN[C@@H](CCC(=O)O)C(=O)O.OCCNCCO
InChIInChI=1S/C5H9NO4.C4H11NO2/c6-3(5(9)10)1-2-4(7)8;6-3-1-5-2-4-7/h3H,1-2,6H2,(H,7,8)(H,9,10);5-7H,1-4H2/t3-;/m0./s1
InChIKeyHBMXIUZCIHAKCU-DFWYDOINSA-N
XLogP-2.18
TPSA153.11 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.27
LogP ≤ 5-2.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2R)-2-aminopentanedioic acid;formamide
CID 87175197
copper;zinc;2-aminopentanedioic acid
CID 24821508
CID 87237505
CID 87237505

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol (CID 87905289) is (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol is N[C@@H](CCC(=O)O)C(=O)O.OCCNCCO.
What is the InChIKey of (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol?
The InChIKey is HBMXIUZCIHAKCU-DFWYDOINSA-N. The full InChI is InChI=1S/C5H9NO4.C4H11NO2/c6-3(5(9)10)1-2-4(7)8;6-3-1-5-2-4-7/h3H,1-2,6H2,(H,7,8)(H,9,10);5-7H,1-4H2/t3-;/m0./s1.
What are the key properties of (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol?
(2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol has a molecular weight of 252.27 g/mol, XLogP of -2.18, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 87905289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).