(2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid

C8H12N4O4 — CID 28790349

IUPAC(2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCn1ccnn1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H12N4O4/c13-5-6(8(15)16)10-7(14)1-3-12-4-2-9-11-12/h2,4,6,13H,1,3,5H2,(H,10,14)(H,15,16)/t6-/m0/s1
InChIKeyKPIZSLOLTXIUPW-LURJTMIESA-N
MW228.21 g/mol
LogP-1.77
Rot. Bonds6

About (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid

(2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (PubChem CID 28790349) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
PubChem CID28790349
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name(2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid
SMILESO=C(CCn1ccnn1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C8H12N4O4/c13-5-6(8(15)16)10-7(14)1-3-12-4-2-9-11-12/h2,4,6,13H,1,3,5H2,(H,10,14)(H,15,16)/t6-/m0/s1
InChIKeyKPIZSLOLTXIUPW-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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Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid (CID 28790349) is (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid is O=C(CCn1ccnn1)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
The InChIKey is KPIZSLOLTXIUPW-LURJTMIESA-N. The full InChI is InChI=1S/C8H12N4O4/c13-5-6(8(15)16)10-7(14)1-3-12-4-2-9-11-12/h2,4,6,13H,1,3,5H2,(H,10,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid?
(2S)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic 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)-3-hydroxy-2-[3-(triazol-1-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 28790349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).