propan-2-yl 3-acetamidobutanoate

C9H17NO3 — CID 22460006

IUPACpropan-2-yl 3-acetamidobutanoate
SMILESCC(=O)NC(C)CC(=O)OC(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)13-9(12)5-7(3)10-8(4)11/h6-7H,5H2,1-4H3,(H,10,11)
InChIKeyCQOXDIQLSDCRQJ-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds4

About propan-2-yl 3-acetamidobutanoate

propan-2-yl 3-acetamidobutanoate (PubChem CID 22460006) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is propan-2-yl 3-acetamidobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-acetamidobutanoate
PubChem CID22460006
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namepropan-2-yl 3-acetamidobutanoate
SMILESCC(=O)NC(C)CC(=O)OC(C)C
InChIInChI=1S/C9H17NO3/c1-6(2)13-9(12)5-7(3)10-8(4)11/h6-7H,5H2,1-4H3,(H,10,11)
InChIKeyCQOXDIQLSDCRQJ-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-acetamidobutanoate?
The IUPAC name of propan-2-yl 3-acetamidobutanoate (CID 22460006) is propan-2-yl 3-acetamidobutanoate.
What is the SMILES notation for propan-2-yl 3-acetamidobutanoate?
The canonical SMILES for propan-2-yl 3-acetamidobutanoate is CC(=O)NC(C)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 3-acetamidobutanoate?
The InChIKey is CQOXDIQLSDCRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-6(2)13-9(12)5-7(3)10-8(4)11/h6-7H,5H2,1-4H3,(H,10,11).
What are the key properties of propan-2-yl 3-acetamidobutanoate?
propan-2-yl 3-acetamidobutanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-acetamidobutanoate is sourced from PubChem (CID 22460006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).