(2S)-2-azaniumylbutanedioate

C4H6NO4- — CID 5460294

IUPAC(2S)-2-azaniumylbutanedioate
SMILES[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-M
MW132.09 g/mol
LogP-4.51
Rot. Bonds3

About (2S)-2-azaniumylbutanedioate

(2S)-2-azaniumylbutanedioate (PubChem CID 5460294) has the molecular formula C4H6NO4- and a molecular weight of 132.09 g/mol. Its IUPAC name is (2S)-2-azaniumylbutanedioate.

Molecular Properties

Compound Name(2S)-2-azaniumylbutanedioate
PubChem CID5460294
Molecular FormulaC4H6NO4-
Molecular Weight132.09 g/mol
Exact Mass132.03
IUPAC Name(2S)-2-azaniumylbutanedioate
SMILES[NH3+][C@@H](CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-M
XLogP-4.51
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.09
LogP ≤ 5-4.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-azaniumylbutanedioate with MolForge

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

Launch Full Analysis

Related Compounds

L-Aspartic Acid
CID 5960
D-Aspartic Acid
CID 83887
(+-)-Aspartic Acid
CID 424
Calcium Aspartate
CID 30465
L-Aspartic acid, potassium salt (1:2)
CID 6454950
L-Aspartic acid, sodium salt (1:2)
CID 21806
Monosodium Aspartate
CID 23672344
L-Aspartic acid, monopotassium salt
CID 23672742
Potassium L-aspartate
CID 23676147
Potassium hydrogen aspartate
CID 76958213
l-aspartic acid, sodium salt
CID 5460541
CID 44367445
CID 44367445

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumylbutanedioate?
The IUPAC name of (2S)-2-azaniumylbutanedioate (CID 5460294) is (2S)-2-azaniumylbutanedioate.
What is the SMILES notation for (2S)-2-azaniumylbutanedioate?
The canonical SMILES for (2S)-2-azaniumylbutanedioate is [NH3+][C@@H](CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumylbutanedioate?
The InChIKey is CKLJMWTZIZZHCS-REOHCLBHSA-M. The full InChI is InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/p-1/t2-/m0/s1.
What are the key properties of (2S)-2-azaniumylbutanedioate?
(2S)-2-azaniumylbutanedioate has a molecular weight of 132.09 g/mol, XLogP of -4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumylbutanedioate is sourced from PubChem (CID 5460294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).