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

C13H25NO2 — CID 154721360

IUPACmethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
SMILESCC/C=C/[C@H](CC)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-12(10(3)4)13(15)16-5/h8-12,14H,6-7H2,1-5H3/b9-8+/t11-,12-/m0/s1
InChIKeyJBKRVGWKGBURSJ-OMJLJAAMSA-N
MW227.35 g/mol
LogP2.52
Rot. Bonds7

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

methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate (PubChem CID 154721360) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
PubChem CID154721360
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate
SMILESCC/C=C/[C@H](CC)N[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-12(10(3)4)13(15)16-5/h8-12,14H,6-7H2,1-5H3/b9-8+/t11-,12-/m0/s1
InChIKeyJBKRVGWKGBURSJ-OMJLJAAMSA-N
XLogP2.52
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.52
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]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate (CID 154721360) is methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate is CC/C=C/[C@H](CC)N[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate?
The InChIKey is JBKRVGWKGBURSJ-OMJLJAAMSA-N. The full InChI is InChI=1S/C13H25NO2/c1-6-8-9-11(7-2)14-12(10(3)4)13(15)16-5/h8-12,14H,6-7H2,1-5H3/b9-8+/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate?
methyl (2S)-2-[[(E,3S)-hept-4-en-3-yl]amino]-3-methylbutanoate has a molecular weight of 227.35 g/mol, XLogP of 2.52, 7 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]-3-methylbutanoate is sourced from PubChem (CID 154721360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).