(3-amino-4-oxo-1-phenylpentan-2-yl) acetate

C13H17NO3 — CID 66681017

IUPAC(3-amino-4-oxo-1-phenylpentan-2-yl) acetate
SMILESCC(=O)OC(Cc1ccccc1)C(N)C(C)=O
InChIInChI=1S/C13H17NO3/c1-9(15)13(14)12(17-10(2)16)8-11-6-4-3-5-7-11/h3-7,12-13H,8,14H2,1-2H3
InChIKeyMJUWVUOTGQUACD-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.08
Rot. Bonds5

About (3-amino-4-oxo-1-phenylpentan-2-yl) acetate

(3-amino-4-oxo-1-phenylpentan-2-yl) acetate (PubChem CID 66681017) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3-amino-4-oxo-1-phenylpentan-2-yl) acetate.

Molecular Properties

Compound Name(3-amino-4-oxo-1-phenylpentan-2-yl) acetate
PubChem CID66681017
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3-amino-4-oxo-1-phenylpentan-2-yl) acetate
SMILESCC(=O)OC(Cc1ccccc1)C(N)C(C)=O
InChIInChI=1S/C13H17NO3/c1-9(15)13(14)12(17-10(2)16)8-11-6-4-3-5-7-11/h3-7,12-13H,8,14H2,1-2H3
InChIKeyMJUWVUOTGQUACD-UHFFFAOYSA-N
XLogP1.08
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-amino-4-oxo-1-phenylpentan-2-yl) acetate?
The IUPAC name of (3-amino-4-oxo-1-phenylpentan-2-yl) acetate (CID 66681017) is (3-amino-4-oxo-1-phenylpentan-2-yl) acetate.
What is the SMILES notation for (3-amino-4-oxo-1-phenylpentan-2-yl) acetate?
The canonical SMILES for (3-amino-4-oxo-1-phenylpentan-2-yl) acetate is CC(=O)OC(Cc1ccccc1)C(N)C(C)=O.
What is the InChIKey of (3-amino-4-oxo-1-phenylpentan-2-yl) acetate?
The InChIKey is MJUWVUOTGQUACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(15)13(14)12(17-10(2)16)8-11-6-4-3-5-7-11/h3-7,12-13H,8,14H2,1-2H3.
What are the key properties of (3-amino-4-oxo-1-phenylpentan-2-yl) acetate?
(3-amino-4-oxo-1-phenylpentan-2-yl) acetate has a molecular weight of 235.28 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-oxo-1-phenylpentan-2-yl) acetate is sourced from PubChem (CID 66681017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).