1-acetamidobutan-2-yl propanoate

C9H17NO3 — CID 143006840

IUPAC1-acetamidobutan-2-yl propanoate
SMILESCCC(=O)OC(CC)CNC(C)=O
InChIInChI=1S/C9H17NO3/c1-4-8(6-10-7(3)11)13-9(12)5-2/h8H,4-6H2,1-3H3,(H,10,11)
InChIKeyHQWCSJILZIFILL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About 1-acetamidobutan-2-yl propanoate

1-acetamidobutan-2-yl propanoate (PubChem CID 143006840) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-acetamidobutan-2-yl propanoate.

Molecular Properties

Compound Name1-acetamidobutan-2-yl propanoate
PubChem CID143006840
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name1-acetamidobutan-2-yl propanoate
SMILESCCC(=O)OC(CC)CNC(C)=O
InChIInChI=1S/C9H17NO3/c1-4-8(6-10-7(3)11)13-9(12)5-2/h8H,4-6H2,1-3H3,(H,10,11)
InChIKeyHQWCSJILZIFILL-UHFFFAOYSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

1-(trifluoromethylsulfonylamino)butan-2-yl propanoate
CID 90142807
[1-acetamido-3-(ethylamino)propan-2-yl] acetate
CID 123458946
1-(methylamino)butan-2-yl acetate
CID 88590803
[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
CID 20779854
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
1-acetyloxypropyl propanoate
CID 141272286
tert-butyl 3-propanoyloxypentanoate
CID 19889267
5-propanoyloxyheptanoic acid
CID 122451492
propan-2-one;propan-2-yl propanoate
CID 161266557
N-(2-acetamidobutyl)acetamide
CID 547374
N-[(2R)-2-acetamidobutyl]acetamide
CID 102008964

Frequently Asked Questions

What is the IUPAC name of 1-acetamidobutan-2-yl propanoate?
The IUPAC name of 1-acetamidobutan-2-yl propanoate (CID 143006840) is 1-acetamidobutan-2-yl propanoate.
What is the SMILES notation for 1-acetamidobutan-2-yl propanoate?
The canonical SMILES for 1-acetamidobutan-2-yl propanoate is CCC(=O)OC(CC)CNC(C)=O.
What is the InChIKey of 1-acetamidobutan-2-yl propanoate?
The InChIKey is HQWCSJILZIFILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-8(6-10-7(3)11)13-9(12)5-2/h8H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 1-acetamidobutan-2-yl propanoate?
1-acetamidobutan-2-yl propanoate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamidobutan-2-yl propanoate is sourced from PubChem (CID 143006840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).