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

C12H23N3O9 — CID 91977589

IUPAC2-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
InChIInChI=1S/C10H16N2O8.C2H7NO/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/t5-,6-;/m0./s1
InChIKeyLBFCTRVNXRCGRO-GEMLJDPKSA-N
MW353.33 g/mol
LogP-3.04
Rot. Bonds12

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

2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (PubChem CID 91977589) has the molecular formula C12H23N3O9 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.

Molecular Properties

Compound Name2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid
PubChem CID91977589
Molecular FormulaC12H23N3O9
Molecular Weight353.33 g/mol
Exact Mass353.14
IUPAC Name2-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
InChIInChI=1S/C10H16N2O8.C2H7NO/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/t5-,6-;/m0./s1
InChIKeyLBFCTRVNXRCGRO-GEMLJDPKSA-N
XLogP-3.04
TPSA219.51 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.33
LogP ≤ 5-3.04
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The IUPAC name of 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid (CID 91977589) is 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid.
What is the SMILES notation for 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The canonical SMILES for 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.
What is the InChIKey of 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
The InChIKey is LBFCTRVNXRCGRO-GEMLJDPKSA-N. The full InChI is InChI=1S/C10H16N2O8.C2H7NO/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/t5-,6-;/m0./s1.
What are the key properties of 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid?
2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid has a molecular weight of 353.33 g/mol, XLogP of -3.04, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(2S)-2-[2-[[(1S)-1,2-dicarboxyethyl]amino]ethylamino]butanedioic acid is sourced from PubChem (CID 91977589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).