methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate

C11H18N2O4 — CID 46229023

IUPACmethyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate
SMILESCOC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)OC
InChIInChI=1S/C11H18N2O4/c1-8(10(14)16-3)12-6-5-7-13-9(2)11(15)17-4/h5-9,12H,1-4H3/b6-5+,13-7+/t8-,9-/m0/s1
InChIKeyYHBBGURBYWNAKS-IEWZQNRISA-N
MW242.28 g/mol
LogP0.28
Rot. Bonds6

About methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate

methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate (PubChem CID 46229023) has the molecular formula C11H18N2O4 and a molecular weight of 242.28 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate
PubChem CID46229023
Molecular FormulaC11H18N2O4
Molecular Weight242.28 g/mol
Exact Mass242.13
IUPAC Namemethyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate
SMILESCOC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)OC
InChIInChI=1S/C11H18N2O4/c1-8(10(14)16-3)12-6-5-7-13-9(2)11(15)17-4/h5-9,12H,1-4H3/b6-5+,13-7+/t8-,9-/m0/s1
InChIKeyYHBBGURBYWNAKS-IEWZQNRISA-N
XLogP0.28
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate (CID 46229023) is methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate is COC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
The InChIKey is YHBBGURBYWNAKS-IEWZQNRISA-N. The full InChI is InChI=1S/C11H18N2O4/c1-8(10(14)16-3)12-6-5-7-13-9(2)11(15)17-4/h5-9,12H,1-4H3/b6-5+,13-7+/t8-,9-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate?
methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate has a molecular weight of 242.28 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-3-[(2S)-1-methoxy-1-oxopropan-2-yl]iminoprop-1-enyl]amino]propanoate is sourced from PubChem (CID 46229023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).