(2S)-2-aminobutanedioate;hydron

C4H7NO4 — CID 173074227

💊View drug profile → aspartic acid
IUPAC(2S)-2-aminobutanedioate;hydron
SMILESN[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[H+]
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-3.57
Rot. Bonds3

About (2S)-2-aminobutanedioate;hydron

(2S)-2-aminobutanedioate;hydron (PubChem CID 173074227) has the molecular formula C4H7NO4 and a molecular weight of 133.10 g/mol. Its IUPAC name is (2S)-2-aminobutanedioate;hydron.

Molecular Properties

Compound Name(2S)-2-aminobutanedioate;hydron
PubChem CID173074227
Molecular FormulaC4H7NO4
Molecular Weight133.10 g/mol
Exact Mass133.04
IUPAC Name(2S)-2-aminobutanedioate;hydron
SMILESN[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[H+]
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-3.57
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.10
LogP ≤ 5-3.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanedioate;hydron?
The IUPAC name of (2S)-2-aminobutanedioate;hydron (CID 173074227) is (2S)-2-aminobutanedioate;hydron.
What is the SMILES notation for (2S)-2-aminobutanedioate;hydron?
The canonical SMILES for (2S)-2-aminobutanedioate;hydron is N[C@@H](CC(=O)[O-])C(=O)[O-].[H+].[H+].
What is the InChIKey of (2S)-2-aminobutanedioate;hydron?
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-aminobutanedioate;hydron?
(2S)-2-aminobutanedioate;hydron has a molecular weight of 133.10 g/mol, XLogP of -3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanedioate;hydron is sourced from PubChem (CID 173074227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).