(4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate

C14H18N2O3 — CID 67653853

IUPAC(4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate
SMILESC=Cc1ccc(OC(=O)[C@H](CCC(N)=O)NC)cc1
InChIInChI=1S/C14H18N2O3/c1-3-10-4-6-11(7-5-10)19-14(18)12(16-2)8-9-13(15)17/h3-7,12,16H,1,8-9H2,2H3,(H2,15,17)/t12-/m0/s1
InChIKeyZJXLYHUNMQHFNE-LBPRGKRZSA-N
MW262.31 g/mol
LogP1.09
Rot. Bonds7

About (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate

(4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate (PubChem CID 67653853) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate.

Molecular Properties

Compound Name(4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate
PubChem CID67653853
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate
SMILESC=Cc1ccc(OC(=O)[C@H](CCC(N)=O)NC)cc1
InChIInChI=1S/C14H18N2O3/c1-3-10-4-6-11(7-5-10)19-14(18)12(16-2)8-9-13(15)17/h3-7,12,16H,1,8-9H2,2H3,(H2,15,17)/t12-/m0/s1
InChIKeyZJXLYHUNMQHFNE-LBPRGKRZSA-N
XLogP1.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
The IUPAC name of (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate (CID 67653853) is (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate.
What is the SMILES notation for (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
The canonical SMILES for (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate is C=Cc1ccc(OC(=O)[C@H](CCC(N)=O)NC)cc1.
What is the InChIKey of (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
The InChIKey is ZJXLYHUNMQHFNE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-10-4-6-11(7-5-10)19-14(18)12(16-2)8-9-13(15)17/h3-7,12,16H,1,8-9H2,2H3,(H2,15,17)/t12-/m0/s1.
What are the key properties of (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate?
(4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate has a molecular weight of 262.31 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) (2S)-5-amino-2-(methylamino)-5-oxopentanoate is sourced from PubChem (CID 67653853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).