ethyl (2S)-2-amino-2-benzylpent-4-enoate

C14H19NO2 — CID 11231018

IUPACethyl (2S)-2-amino-2-benzylpent-4-enoate
SMILESC=CC[C@](N)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H19NO2/c1-3-10-14(15,13(16)17-4-2)11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11,15H2,2H3/t14-/m0/s1
InChIKeyGWCVDZGAIKVTRH-AWEZNQCLSA-N
MW233.31 g/mol
LogP2.07
Rot. Bonds6

About ethyl (2S)-2-amino-2-benzylpent-4-enoate

ethyl (2S)-2-amino-2-benzylpent-4-enoate (PubChem CID 11231018) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-benzylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-benzylpent-4-enoate
PubChem CID11231018
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl (2S)-2-amino-2-benzylpent-4-enoate
SMILESC=CC[C@](N)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C14H19NO2/c1-3-10-14(15,13(16)17-4-2)11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11,15H2,2H3/t14-/m0/s1
InChIKeyGWCVDZGAIKVTRH-AWEZNQCLSA-N
XLogP2.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.07
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 ethyl (2S)-2-amino-2-benzylpent-4-enoate?
The IUPAC name of ethyl (2S)-2-amino-2-benzylpent-4-enoate (CID 11231018) is ethyl (2S)-2-amino-2-benzylpent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-amino-2-benzylpent-4-enoate?
The canonical SMILES for ethyl (2S)-2-amino-2-benzylpent-4-enoate is C=CC[C@](N)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-amino-2-benzylpent-4-enoate?
The InChIKey is GWCVDZGAIKVTRH-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-10-14(15,13(16)17-4-2)11-12-8-6-5-7-9-12/h3,5-9H,1,4,10-11,15H2,2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-benzylpent-4-enoate?
ethyl (2S)-2-amino-2-benzylpent-4-enoate has a molecular weight of 233.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-benzylpent-4-enoate is sourced from PubChem (CID 11231018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).