prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate

C9H16N2O3 — CID 141320398

IUPACprop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-14-9(13)11-7(6(2)3)8(10)12/h4,6-7H,1,5H2,2-3H3,(H2,10,12)(H,11,13)/t7-/m0/s1
InChIKeyAITPWGGSWPTVOS-ZETCQYMHSA-N
MW200.24 g/mol
LogP0.41
Rot. Bonds5

About prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 141320398) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID141320398
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Nameprop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@H](C(N)=O)C(C)C
InChIInChI=1S/C9H16N2O3/c1-4-5-14-9(13)11-7(6(2)3)8(10)12/h4,6-7H,1,5H2,2-3H3,(H2,10,12)(H,11,13)/t7-/m0/s1
InChIKeyAITPWGGSWPTVOS-ZETCQYMHSA-N
XLogP0.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate (CID 141320398) is prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate is C=CCOC(=O)N[C@H](C(N)=O)C(C)C.
What is the InChIKey of prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is AITPWGGSWPTVOS-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-4-5-14-9(13)11-7(6(2)3)8(10)12/h4,6-7H,1,5H2,2-3H3,(H2,10,12)(H,11,13)/t7-/m0/s1.
What are the key properties of prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate?
prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 200.24 g/mol, XLogP of 0.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 141320398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).