propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate

C9H14N4O4 — CID 716777

IUPACpropan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-4(2)17-8(15)5(3)10-6-7(14)11-9(16)13-12-6/h4-5H,1-3H3,(H,10,12)(H2,11,13,14,16)/t5-/m0/s1
InChIKeyTULJUUYSHKAUMB-YFKPBYRVSA-N
MW242.23 g/mol
LogP-0.79
Rot. Bonds4

About propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate

propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate (PubChem CID 716777) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate
PubChem CID716777
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Namepropan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)Nc1n[nH]c(=O)[nH]c1=O
InChIInChI=1S/C9H14N4O4/c1-4(2)17-8(15)5(3)10-6-7(14)11-9(16)13-12-6/h4-5H,1-3H3,(H,10,12)(H2,11,13,14,16)/t5-/m0/s1
InChIKeyTULJUUYSHKAUMB-YFKPBYRVSA-N
XLogP-0.79
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate (CID 716777) is propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate is CC(C)OC(=O)[C@H](C)Nc1n[nH]c(=O)[nH]c1=O.
What is the InChIKey of propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
The InChIKey is TULJUUYSHKAUMB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-4(2)17-8(15)5(3)10-6-7(14)11-9(16)13-12-6/h4-5H,1-3H3,(H,10,12)(H2,11,13,14,16)/t5-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate?
propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate has a molecular weight of 242.23 g/mol, XLogP of -0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)amino]propanoate is sourced from PubChem (CID 716777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).