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

C9H14N4O4 — CID 28789073

IUPAC(2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(14)8(9(16)17)12-7(15)2-3-13-5-10-4-11-13/h4-6,8,14H,2-3H2,1H3,(H,12,15)(H,16,17)/t6-,8+/m1/s1
InChIKeyVQQFPJRICMWXCC-SVRRBLITSA-N
MW242.24 g/mol
LogP-1.38
Rot. Bonds6

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

(2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 28789073) has the molecular formula C9H14N4O4 and a molecular weight of 242.24 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID28789073
Molecular FormulaC9H14N4O4
Molecular Weight242.24 g/mol
Exact Mass242.10
IUPAC Name(2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)CCn1cncn1)C(=O)O
InChIInChI=1S/C9H14N4O4/c1-6(14)8(9(16)17)12-7(15)2-3-13-5-10-4-11-13/h4-6,8,14H,2-3H2,1H3,(H,12,15)(H,16,17)/t6-,8+/m1/s1
InChIKeyVQQFPJRICMWXCC-SVRRBLITSA-N
XLogP-1.38
TPSA117.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 5-1.38
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-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 28789073) is (2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is C[C@@H](O)[C@H](NC(=O)CCn1cncn1)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is VQQFPJRICMWXCC-SVRRBLITSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-6(14)8(9(16)17)12-7(15)2-3-13-5-10-4-11-13/h4-6,8,14H,2-3H2,1H3,(H,12,15)(H,16,17)/t6-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
(2S,3R)-3-hydroxy-2-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 242.24 g/mol, XLogP of -1.38, 6 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-[3-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 28789073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).