sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

C12H23N3NaO9+ — CID 134693655

IUPACsodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESNCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C10H16N2O8.C2H7NO.Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;3-1-2-4;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4H,1-3H2;/q;;+1/t5-,6-;;/m0../s1
InChIKeyPOHDIWYYKVGUIM-USPAICOZSA-N
MW376.32 g/mol
LogP-6.04
Rot. Bonds12

About sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid

sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 134693655) has the molecular formula C12H23N3NaO9+ and a molecular weight of 376.32 g/mol. Its IUPAC name is sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Namesodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
PubChem CID134693655
Molecular FormulaC12H23N3NaO9+
Molecular Weight376.32 g/mol
Exact Mass376.13
IUPAC Namesodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
SMILESNCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C10H16N2O8.C2H7NO.Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;3-1-2-4;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4H,1-3H2;/q;;+1/t5-,6-;;/m0../s1
InChIKeyPOHDIWYYKVGUIM-USPAICOZSA-N
XLogP-6.04
TPSA219.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.32
LogP ≤ 5-6.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The IUPAC name of sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 134693655) is sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.
What is the SMILES notation for sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The canonical SMILES for sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is NCCO.O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The InChIKey is POHDIWYYKVGUIM-USPAICOZSA-N. The full InChI is InChI=1S/C10H16N2O8.C2H7NO.Na/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16;3-1-2-4;/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);4H,1-3H2;/q;;+1/t5-,6-;;/m0../s1.
What are the key properties of sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 376.32 g/mol, XLogP of -6.04, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 134693655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).