(2S)-2-amino-3-nitrobutanedioic acid

C4H6N2O6 — CID 90957233

IUPAC(2S)-2-amino-3-nitrobutanedioic acid
SMILESN[C@H](C(=O)O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H6N2O6/c5-1(3(7)8)2(4(9)10)6(11)12/h1-2H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1
InChIKeyCYJKOTZYBZPPAG-PIKHSQJKSA-N
MW178.10 g/mol
LogP-1.87
Rot. Bonds4

About (2S)-2-amino-3-nitrobutanedioic acid

(2S)-2-amino-3-nitrobutanedioic acid (PubChem CID 90957233) has the molecular formula C4H6N2O6 and a molecular weight of 178.10 g/mol. Its IUPAC name is (2S)-2-amino-3-nitrobutanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-nitrobutanedioic acid
PubChem CID90957233
Molecular FormulaC4H6N2O6
Molecular Weight178.10 g/mol
Exact Mass178.02
IUPAC Name(2S)-2-amino-3-nitrobutanedioic acid
SMILESN[C@H](C(=O)O)C(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C4H6N2O6/c5-1(3(7)8)2(4(9)10)6(11)12/h1-2H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1
InChIKeyCYJKOTZYBZPPAG-PIKHSQJKSA-N
XLogP-1.87
TPSA143.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.10
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-nitrobutanedioic acid?
The IUPAC name of (2S)-2-amino-3-nitrobutanedioic acid (CID 90957233) is (2S)-2-amino-3-nitrobutanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-nitrobutanedioic acid?
The canonical SMILES for (2S)-2-amino-3-nitrobutanedioic acid is N[C@H](C(=O)O)C(C(=O)O)[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-3-nitrobutanedioic acid?
The InChIKey is CYJKOTZYBZPPAG-PIKHSQJKSA-N. The full InChI is InChI=1S/C4H6N2O6/c5-1(3(7)8)2(4(9)10)6(11)12/h1-2H,5H2,(H,7,8)(H,9,10)/t1-,2?/m0/s1.
What are the key properties of (2S)-2-amino-3-nitrobutanedioic acid?
(2S)-2-amino-3-nitrobutanedioic acid has a molecular weight of 178.10 g/mol, XLogP of -1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-nitrobutanedioic acid is sourced from PubChem (CID 90957233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).