methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate

C16H23NO2 — CID 11043535

IUPACmethyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate
SMILESC=CC[C@H](N[C@H](C(=O)OC)C(C)C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-5-9-14(13-10-7-6-8-11-13)17-15(12(2)3)16(18)19-4/h5-8,10-12,14-15,17H,1,9H2,2-4H3/t14-,15-/m0/s1
InChIKeyNKXLAUVDDSIQGA-GJZGRUSLSA-N
MW261.37 g/mol
LogP3.09
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate (PubChem CID 11043535) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate
PubChem CID11043535
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate
SMILESC=CC[C@H](N[C@H](C(=O)OC)C(C)C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-5-9-14(13-10-7-6-8-11-13)17-15(12(2)3)16(18)19-4/h5-8,10-12,14-15,17H,1,9H2,2-4H3/t14-,15-/m0/s1
InChIKeyNKXLAUVDDSIQGA-GJZGRUSLSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.09
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)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate (CID 11043535) is methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate is C=CC[C@H](N[C@H](C(=O)OC)C(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate?
The InChIKey is NKXLAUVDDSIQGA-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-9-14(13-10-7-6-8-11-13)17-15(12(2)3)16(18)19-4/h5-8,10-12,14-15,17H,1,9H2,2-4H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate has a molecular weight of 261.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(1S)-1-phenylbut-3-enyl]amino]butanoate is sourced from PubChem (CID 11043535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).