methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate

C11H16N4O3 — CID 126828027

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccnnc1)C(C)C
InChIInChI=1S/C11H16N4O3/c1-7(2)9(15-11(17)18-3)10(16)14-8-4-5-12-13-6-8/h4-7,9H,1-3H3,(H,15,17)(H,12,14,16)/t9-/m0/s1
InChIKeyCKWYRSFRDHTGDR-VIFPVBQESA-N
MW252.27 g/mol
LogP0.80
Rot. Bonds4

About methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate (PubChem CID 126828027) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate
PubChem CID126828027
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Nc1ccnnc1)C(C)C
InChIInChI=1S/C11H16N4O3/c1-7(2)9(15-11(17)18-3)10(16)14-8-4-5-12-13-6-8/h4-7,9H,1-3H3,(H,15,17)(H,12,14,16)/t9-/m0/s1
InChIKeyCKWYRSFRDHTGDR-VIFPVBQESA-N
XLogP0.80
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate (CID 126828027) is methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccnnc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate?
The InChIKey is CKWYRSFRDHTGDR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7(2)9(15-11(17)18-3)10(16)14-8-4-5-12-13-6-8/h4-7,9H,1-3H3,(H,15,17)(H,12,14,16)/t9-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate has a molecular weight of 252.27 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-(pyridazin-4-ylamino)butan-2-yl]carbamate is sourced from PubChem (CID 126828027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).