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

C8H12N4O4 — CID 107834964

IUPAC(2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESO=C(Cn1ccnn1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H12N4O4/c13-6(8(15)16)1-2-9-7(14)5-12-4-3-10-11-12/h3-4,6,13H,1-2,5H2,(H,9,14)(H,15,16)/t6-/m0/s1
InChIKeyCBUWDYPIQPXIPX-LURJTMIESA-N
MW228.21 g/mol
LogP-1.77
Rot. Bonds6

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

(2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 107834964) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
PubChem CID107834964
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name(2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
SMILESO=C(Cn1ccnn1)NCC[C@H](O)C(=O)O
InChIInChI=1S/C8H12N4O4/c13-6(8(15)16)1-2-9-7(14)5-12-4-3-10-11-12/h3-4,6,13H,1-2,5H2,(H,9,14)(H,15,16)/t6-/m0/s1
InChIKeyCBUWDYPIQPXIPX-LURJTMIESA-N
XLogP-1.77
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
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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Related Compounds

5-[[2-(triazol-1-yl)acetyl]amino]pentanoic acid
CID 115348185
N-[2-(2-hydroxypropylamino)ethyl]-2-(triazol-1-yl)acetamide
CID 104593436
2-hydroxy-3-(triazol-1-yl)propanoic acid
CID 84650508
2-methoxy-3-[[2-(triazol-1-yl)acetyl]amino]propanoic acid
CID 106107864
(2R)-3-methyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 81453562
N-(2-hydroxy-3-methoxypropyl)-2-(triazol-1-yl)acetamide
CID 115283363
N-propan-2-yl-2-(triazol-1-yl)acetamide
CID 79807214
N-(2-methylprop-2-enyl)-2-(triazol-1-yl)acetamide
CID 114618475
(2S)-3,3-dimethyl-2-[[2-(triazol-1-yl)acetyl]amino]butanoic acid
CID 115348128
2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 104682582
5-[[2-(triazol-1-yl)acetyl]amino]hexanoic acid
CID 82855163
1-[[[2-(triazol-1-yl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 113309078

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid (CID 107834964) is (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid is O=C(Cn1ccnn1)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is CBUWDYPIQPXIPX-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4O4/c13-6(8(15)16)1-2-9-7(14)5-12-4-3-10-11-12/h3-4,6,13H,1-2,5H2,(H,9,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid?
(2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 228.21 g/mol, XLogP of -1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-[[2-(triazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 107834964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).