(2S)-2-aminobutanedioic acid

C4H7NO4 — CID 5960

💊View drug profile → aspartic acid
IUPAC(2S)-2-aminobutanedioic acid
SMILESN[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)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
MW133.10 g/mol
LogP-1.13
Rot. Bonds3

About (2S)-2-aminobutanedioic acid

(2S)-2-aminobutanedioic acid (PubChem CID 5960) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is (2S)-2-aminobutanedioic acid.

Molecular Properties

Compound Name(2S)-2-aminobutanedioic acid
PubChem CID5960
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Name(2S)-2-aminobutanedioic acid
SMILESN[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)/t2-/m0/s1
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
XLogP-1.13
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

D-Aspartic Acid
CID 83887
(+-)-Aspartic Acid
CID 424
Magnesium Aspartate
CID 56841975
O-Succinylhomoserine
CID 439406
L-aspartate(1-)
CID 5460294
Calcium Aspartate
CID 30465
L-Aspartic acid, potassium salt (1:2)
CID 6454950
Zinc Aspartate
CID 56841018
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioic acid?
The IUPAC name of (2S)-2-aminobutanedioic acid (CID 5960) is (2S)-2-aminobutanedioic acid.
What is the SMILES notation for (2S)-2-aminobutanedioic acid?
The canonical SMILES for (2S)-2-aminobutanedioic acid is N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminobutanedioic acid?
The InChIKey is CKLJMWTZIZZHCS-REOHCLBHSA-N. 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)/t2-/m0/s1.
What are the key properties of (2S)-2-aminobutanedioic acid?
(2S)-2-aminobutanedioic acid has a molecular weight of 133.10 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioic acid is sourced from PubChem (CID 5960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).