3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid

C6H8N4O4 — CID 52943795

IUPAC3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid
SMILESN[C@@H](Cn1nncc1C(=O)O)C(=O)O
InChIInChI=1S/C6H8N4O4/c7-3(5(11)12)2-10-4(6(13)14)1-8-9-10/h1,3H,2,7H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyJOWXVYJJJTZWEF-VKHMYHEASA-N
MW200.15 g/mol
LogP-1.61
Rot. Bonds4

About 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid

3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid (PubChem CID 52943795) has the molecular formula C6H8N4O4 and a molecular weight of 200.15 g/mol. Its IUPAC name is 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid
PubChem CID52943795
Molecular FormulaC6H8N4O4
Molecular Weight200.15 g/mol
Exact Mass200.05
IUPAC Name3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid
SMILESN[C@@H](Cn1nncc1C(=O)O)C(=O)O
InChIInChI=1S/C6H8N4O4/c7-3(5(11)12)2-10-4(6(13)14)1-8-9-10/h1,3H,2,7H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyJOWXVYJJJTZWEF-VKHMYHEASA-N
XLogP-1.61
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid (CID 52943795) is 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid is N[C@@H](Cn1nncc1C(=O)O)C(=O)O.
What is the InChIKey of 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid?
The InChIKey is JOWXVYJJJTZWEF-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8N4O4/c7-3(5(11)12)2-10-4(6(13)14)1-8-9-10/h1,3H,2,7H2,(H,11,12)(H,13,14)/t3-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid?
3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid has a molecular weight of 200.15 g/mol, XLogP of -1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-2-carboxyethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 52943795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).