methyl (4S)-4-amino-3-oxo-5-phenylpentanoate

C12H15NO3 — CID 18645661

IUPACmethyl (4S)-4-amino-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)8-11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3/t10-/m0/s1
InChIKeyZTVRYIAJRPPIPG-JTQLQIEISA-N
MW221.26 g/mol
LogP0.69
Rot. Bonds5

About methyl (4S)-4-amino-3-oxo-5-phenylpentanoate

methyl (4S)-4-amino-3-oxo-5-phenylpentanoate (PubChem CID 18645661) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (4S)-4-amino-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (4S)-4-amino-3-oxo-5-phenylpentanoate
PubChem CID18645661
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (4S)-4-amino-3-oxo-5-phenylpentanoate
SMILESCOC(=O)CC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C12H15NO3/c1-16-12(15)8-11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3/t10-/m0/s1
InChIKeyZTVRYIAJRPPIPG-JTQLQIEISA-N
XLogP0.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-amino-3-oxo-5-phenylpentanoate?
The IUPAC name of methyl (4S)-4-amino-3-oxo-5-phenylpentanoate (CID 18645661) is methyl (4S)-4-amino-3-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl (4S)-4-amino-3-oxo-5-phenylpentanoate?
The canonical SMILES for methyl (4S)-4-amino-3-oxo-5-phenylpentanoate is COC(=O)CC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl (4S)-4-amino-3-oxo-5-phenylpentanoate?
The InChIKey is ZTVRYIAJRPPIPG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-12(15)8-11(14)10(13)7-9-5-3-2-4-6-9/h2-6,10H,7-8,13H2,1H3/t10-/m0/s1.
What are the key properties of methyl (4S)-4-amino-3-oxo-5-phenylpentanoate?
methyl (4S)-4-amino-3-oxo-5-phenylpentanoate has a molecular weight of 221.26 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-amino-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 18645661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).