methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate

C16H23NO2 — CID 101445638

IUPACmethyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate
SMILESC=CCN(Cc1ccccc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C16H23NO2/c1-5-11-17(12-14-9-7-6-8-10-14)15(13(2)3)16(18)19-4/h5-10,13,15H,1,11-12H2,2-4H3/t15-/m0/s1
InChIKeyUAFJJHJQCTVNKK-HNNXBMFYSA-N
MW261.37 g/mol
LogP2.87
Rot. Bonds7

About methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate

methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate (PubChem CID 101445638) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate
PubChem CID101445638
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate
SMILESC=CCN(Cc1ccccc1)[C@H](C(=O)OC)C(C)C
InChIInChI=1S/C16H23NO2/c1-5-11-17(12-14-9-7-6-8-10-14)15(13(2)3)16(18)19-4/h5-10,13,15H,1,11-12H2,2-4H3/t15-/m0/s1
InChIKeyUAFJJHJQCTVNKK-HNNXBMFYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
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-[benzyl(prop-2-enyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate (CID 101445638) is methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate is C=CCN(Cc1ccccc1)[C@H](C(=O)OC)C(C)C.
What is the InChIKey of methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate?
The InChIKey is UAFJJHJQCTVNKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-11-17(12-14-9-7-6-8-10-14)15(13(2)3)16(18)19-4/h5-10,13,15H,1,11-12H2,2-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate?
methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate has a molecular weight of 261.37 g/mol, XLogP of 2.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl(prop-2-enyl)amino]-3-methylbutanoate is sourced from PubChem (CID 101445638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).