3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid

C14H19NO4 — CID 661704

IUPAC3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(C)OC(=O)C(CC(=O)O)NCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-10(2)19-14(18)12(8-13(16)17)15-9-11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,16,17)
InChIKeyBCLFXBCDYUFQFS-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.57
Rot. Bonds7

About 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid

3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid (PubChem CID 661704) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid
PubChem CID661704
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCC(C)OC(=O)C(CC(=O)O)NCc1ccccc1
InChIInChI=1S/C14H19NO4/c1-10(2)19-14(18)12(8-13(16)17)15-9-11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,16,17)
InChIKeyBCLFXBCDYUFQFS-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid?
The IUPAC name of 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid (CID 661704) is 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid?
The canonical SMILES for 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid is CC(C)OC(=O)C(CC(=O)O)NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid?
The InChIKey is BCLFXBCDYUFQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-10(2)19-14(18)12(8-13(16)17)15-9-11-6-4-3-5-7-11/h3-7,10,12,15H,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid?
3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-oxo-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 661704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).