methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate

C11H21NO2 — CID 154721359

IUPACmethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate
SMILESCC/C=C/[C@H](CC)N[C@@H](C)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-5-7-8-10(6-2)12-9(3)11(13)14-4/h7-10,12H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1
InChIKeyZKVOPNCVYXUVNB-GOPXOUGQSA-N
MW199.29 g/mol
LogP1.88
Rot. Bonds6

About methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate

methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate (PubChem CID 154721359) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate
PubChem CID154721359
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate
SMILESCC/C=C/[C@H](CC)N[C@@H](C)C(=O)OC
InChIInChI=1S/C11H21NO2/c1-5-7-8-10(6-2)12-9(3)11(13)14-4/h7-10,12H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1
InChIKeyZKVOPNCVYXUVNB-GOPXOUGQSA-N
XLogP1.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.88
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 (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate (CID 154721359) is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate is CC/C=C/[C@H](CC)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate?
The InChIKey is ZKVOPNCVYXUVNB-GOPXOUGQSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-7-8-10(6-2)12-9(3)11(13)14-4/h7-10,12H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate?
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate has a molecular weight of 199.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]propanoate is sourced from PubChem (CID 154721359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).