(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

C10H14N4O5 — CID 63307021

IUPAC(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-6(14-5-11-4-12-14)9(16)13-7(10(17)18)3-8(15)19-2/h4-7H,3H2,1-2H3,(H,13,16)(H,17,18)/t6?,7-/m0/s1
InChIKeyWUGDYNIZXXTEIY-MLWJPKLSSA-N
MW270.25 g/mol
LogP-1.03
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid

(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 63307021) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
PubChem CID63307021
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)C(C)n1cncn1)C(=O)O
InChIInChI=1S/C10H14N4O5/c1-6(14-5-11-4-12-14)9(16)13-7(10(17)18)3-8(15)19-2/h4-7H,3H2,1-2H3,(H,13,16)(H,17,18)/t6?,7-/m0/s1
InChIKeyWUGDYNIZXXTEIY-MLWJPKLSSA-N
XLogP-1.03
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoic acid
CID 43210967
methyl 4-methyl-2-[2-(1,2,4-triazol-1-yl)propanoylamino]pentanoate
CID 43423843
(2R)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoic acid
CID 78972744
ethyl 2-[2-(1,2,4-triazol-1-yl)propanoylamino]propanoate
CID 54960602
N-pentan-2-yl-2-(1,2,4-triazol-1-yl)propanamide
CID 60729091
N-(1-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 43419282
N-[(2R)-1-aminopropan-2-yl]-2-(1,2,4-triazol-1-yl)propanamide
CID 104873120
N-(4-hydroxybutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 115283422
4-methoxy-2-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 76989109
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
N-(1-hydroxy-3-methylbutan-2-yl)-2-(1,2,4-triazol-1-yl)propanamide
CID 79252621
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid (CID 63307021) is (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is COC(=O)C[C@H](NC(=O)C(C)n1cncn1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is WUGDYNIZXXTEIY-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-6(14-5-11-4-12-14)9(16)13-7(10(17)18)3-8(15)19-2/h4-7H,3H2,1-2H3,(H,13,16)(H,17,18)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid?
(2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 270.25 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-[2-(1,2,4-triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 63307021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).