(2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

C8H12N4O4 — CID 28789131

IUPAC(2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C8H12N4O4/c1-5(13)7(8(15)16)11-6(14)2-12-4-9-3-10-12/h3-5,7,13H,2H2,1H3,(H,11,14)(H,15,16)/t5-,7+/m1/s1
InChIKeyQVVLIJPQZSRUQT-VDTYLAMSSA-N
MW228.21 g/mol
LogP-1.77
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 28789131) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID28789131
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name(2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)Cn1cncn1)C(=O)O
InChIInChI=1S/C8H12N4O4/c1-5(13)7(8(15)16)11-6(14)2-12-4-9-3-10-12/h3-5,7,13H,2H2,1H3,(H,11,14)(H,15,16)/t5-,7+/m1/s1
InChIKeyQVVLIJPQZSRUQT-VDTYLAMSSA-N
XLogP-1.77
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid (CID 28789131) is (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is C[C@@H](O)[C@H](NC(=O)Cn1cncn1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is QVVLIJPQZSRUQT-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-5(13)7(8(15)16)11-6(14)2-12-4-9-3-10-12/h3-5,7,13H,2H2,1H3,(H,11,14)(H,15,16)/t5-,7+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 228.21 g/mol, XLogP of -1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 28789131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).