[(2S)-2-acetamidobutyl] acetate

C8H15NO3 — CID 14115607

IUPAC[(2S)-2-acetamidobutyl] acetate
SMILESCC[C@@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-8(9-6(2)10)5-12-7(3)11/h8H,4-5H2,1-3H3,(H,9,10)/t8-/m0/s1
InChIKeyJLBFYFXTTKSEEV-QMMMGPOBSA-N
MW173.21 g/mol
LogP0.46
Rot. Bonds4

About [(2S)-2-acetamidobutyl] acetate

[(2S)-2-acetamidobutyl] acetate (PubChem CID 14115607) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is [(2S)-2-acetamidobutyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetamidobutyl] acetate
PubChem CID14115607
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name[(2S)-2-acetamidobutyl] acetate
SMILESCC[C@@H](COC(C)=O)NC(C)=O
InChIInChI=1S/C8H15NO3/c1-4-8(9-6(2)10)5-12-7(3)11/h8H,4-5H2,1-3H3,(H,9,10)/t8-/m0/s1
InChIKeyJLBFYFXTTKSEEV-QMMMGPOBSA-N
XLogP0.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetamidobutyl] acetate?
The IUPAC name of [(2S)-2-acetamidobutyl] acetate (CID 14115607) is [(2S)-2-acetamidobutyl] acetate.
What is the SMILES notation for [(2S)-2-acetamidobutyl] acetate?
The canonical SMILES for [(2S)-2-acetamidobutyl] acetate is CC[C@@H](COC(C)=O)NC(C)=O.
What is the InChIKey of [(2S)-2-acetamidobutyl] acetate?
The InChIKey is JLBFYFXTTKSEEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H15NO3/c1-4-8(9-6(2)10)5-12-7(3)11/h8H,4-5H2,1-3H3,(H,9,10)/t8-/m0/s1.
What are the key properties of [(2S)-2-acetamidobutyl] acetate?
[(2S)-2-acetamidobutyl] acetate has a molecular weight of 173.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetamidobutyl] acetate is sourced from PubChem (CID 14115607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).