(2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid

C12H12N4O4 — CID 134139698

IUPAC(2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid
SMILESN[C@H](C(=O)O)C(C(=O)O)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C12H12N4O4/c13-9(11(17)18)10(12(19)20)16-6-8(14-15-16)7-4-2-1-3-5-7/h1-6,9-10H,13H2,(H,17,18)(H,19,20)/t9-,10?/m0/s1
InChIKeyGALLGTZZKWPHQR-RGURZIINSA-N
MW276.25 g/mol
LogP-0.02
Rot. Bonds5

About (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid

(2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid (PubChem CID 134139698) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid
PubChem CID134139698
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name(2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid
SMILESN[C@H](C(=O)O)C(C(=O)O)n1cc(-c2ccccc2)nn1
InChIInChI=1S/C12H12N4O4/c13-9(11(17)18)10(12(19)20)16-6-8(14-15-16)7-4-2-1-3-5-7/h1-6,9-10H,13H2,(H,17,18)(H,19,20)/t9-,10?/m0/s1
InChIKeyGALLGTZZKWPHQR-RGURZIINSA-N
XLogP-0.02
TPSA131.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid?
The IUPAC name of (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid (CID 134139698) is (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid.
What is the SMILES notation for (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid?
The canonical SMILES for (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid is N[C@H](C(=O)O)C(C(=O)O)n1cc(-c2ccccc2)nn1.
What is the InChIKey of (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid?
The InChIKey is GALLGTZZKWPHQR-RGURZIINSA-N. The full InChI is InChI=1S/C12H12N4O4/c13-9(11(17)18)10(12(19)20)16-6-8(14-15-16)7-4-2-1-3-5-7/h1-6,9-10H,13H2,(H,17,18)(H,19,20)/t9-,10?/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid?
(2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid has a molecular weight of 276.25 g/mol, XLogP of -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-phenyltriazol-1-yl)butanedioic acid is sourced from PubChem (CID 134139698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).