methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate

C9H16N2O3 — CID 25172830

IUPACmethyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC)[C@@H](CC)C(N)=O
InChIInChI=1S/C9H16N2O3/c1-4-6-11(9(13)14-3)7(5-2)8(10)12/h4,7H,1,5-6H2,2-3H3,(H2,10,12)/t7-/m0/s1
InChIKeyKWWNUAIILBEPJG-ZETCQYMHSA-N
MW200.24 g/mol
LogP0.50
Rot. Bonds5

About methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate

methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate (PubChem CID 25172830) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate
PubChem CID25172830
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Namemethyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate
SMILESC=CCN(C(=O)OC)[C@@H](CC)C(N)=O
InChIInChI=1S/C9H16N2O3/c1-4-6-11(9(13)14-3)7(5-2)8(10)12/h4,7H,1,5-6H2,2-3H3,(H2,10,12)/t7-/m0/s1
InChIKeyKWWNUAIILBEPJG-ZETCQYMHSA-N
XLogP0.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate?
The IUPAC name of methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate (CID 25172830) is methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate.
What is the SMILES notation for methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate?
The canonical SMILES for methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate is C=CCN(C(=O)OC)[C@@H](CC)C(N)=O.
What is the InChIKey of methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate?
The InChIKey is KWWNUAIILBEPJG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-6-11(9(13)14-3)7(5-2)8(10)12/h4,7H,1,5-6H2,2-3H3,(H2,10,12)/t7-/m0/s1.
What are the key properties of methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate?
methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate has a molecular weight of 200.24 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate is sourced from PubChem (CID 25172830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).