methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate

C16H21NO3 — CID 6449723

IUPACmethyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18)/b12-11+/t14-/m0/s1
InChIKeyWQISKJZRURINCI-GETOMWPZSA-N
MW275.35 g/mol
LogP2.55
Rot. Bonds7

About methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate

methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate (PubChem CID 6449723) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate
PubChem CID6449723
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18)/b12-11+/t14-/m0/s1
InChIKeyWQISKJZRURINCI-GETOMWPZSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate?
The IUPAC name of methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate (CID 6449723) is methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate is CCCC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate?
The InChIKey is WQISKJZRURINCI-GETOMWPZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-3-4-10-14(16(19)20-2)17-15(18)12-11-13-8-6-5-7-9-13/h5-9,11-12,14H,3-4,10H2,1-2H3,(H,17,18)/b12-11+/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate?
methyl (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]hexanoate has a molecular weight of 275.35 g/mol, XLogP of 2.55, 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)-3-phenylprop-2-enoyl]amino]hexanoate is sourced from PubChem (CID 6449723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).