(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid

C6H10N2O6 — CID 57229232

IUPAC(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid
SMILESN/C(=N\[C@@H](CC(=O)O)C(=O)O)C(O)O
InChIInChI=1S/C6H10N2O6/c7-4(6(13)14)8-2(5(11)12)1-3(9)10/h2,6,13-14H,1H2,(H2,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
InChIKeyWJNMEBDVMCVPCU-REOHCLBHSA-N
MW206.15 g/mol
LogP-2.42
Rot. Bonds5

About (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid

(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid (PubChem CID 57229232) has the molecular formula C6H10N2O6 and a molecular weight of 206.15 g/mol. Its IUPAC name is (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid
PubChem CID57229232
Molecular FormulaC6H10N2O6
Molecular Weight206.15 g/mol
Exact Mass206.05
IUPAC Name(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid
SMILESN/C(=N\[C@@H](CC(=O)O)C(=O)O)C(O)O
InChIInChI=1S/C6H10N2O6/c7-4(6(13)14)8-2(5(11)12)1-3(9)10/h2,6,13-14H,1H2,(H2,7,8)(H,9,10)(H,11,12)/t2-/m0/s1
InChIKeyWJNMEBDVMCVPCU-REOHCLBHSA-N
XLogP-2.42
TPSA153.44 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid?
The IUPAC name of (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid (CID 57229232) is (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid?
The canonical SMILES for (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid is N/C(=N\[C@@H](CC(=O)O)C(=O)O)C(O)O.
What is the InChIKey of (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid?
The InChIKey is WJNMEBDVMCVPCU-REOHCLBHSA-N. The full InChI is InChI=1S/C6H10N2O6/c7-4(6(13)14)8-2(5(11)12)1-3(9)10/h2,6,13-14H,1H2,(H2,7,8)(H,9,10)(H,11,12)/t2-/m0/s1.
What are the key properties of (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid?
(2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid has a molecular weight of 206.15 g/mol, XLogP of -2.42, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-amino-2,2-dihydroxyethylidene)amino]butanedioic acid is sourced from PubChem (CID 57229232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).