ethyl (2S)-2-acetamidopentanoate

C9H17NO3 — CID 14420112

IUPACethyl (2S)-2-acetamidopentanoate
SMILESCCC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-4-6-8(10-7(3)11)9(12)13-5-2/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyZAIOTKSYQGQTLA-QMMMGPOBSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds5

About ethyl (2S)-2-acetamidopentanoate

ethyl (2S)-2-acetamidopentanoate (PubChem CID 14420112) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is ethyl (2S)-2-acetamidopentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamidopentanoate
PubChem CID14420112
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nameethyl (2S)-2-acetamidopentanoate
SMILESCCC[C@H](NC(C)=O)C(=O)OCC
InChIInChI=1S/C9H17NO3/c1-4-6-8(10-7(3)11)9(12)13-5-2/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1
InChIKeyZAIOTKSYQGQTLA-QMMMGPOBSA-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

N-Butyryl-L-homoserine lactone
CID 10130163
N-Hexanoyl-L-Homoserine lactone
CID 10058590
N-(2-oxooxolan-3-yl)hexanamide
CID 3462373
Pai-2
CID 443433
N-Acetyl-L-lysine methyl ester
CID 2724394
N-Pentanoyl-L-homoserine lactone
CID 10442410
Methyl N-acetyl-L-leucinate
CID 6950952
(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoic acid
CID 10015159
N-Acetylnorvaline methyl ester
CID 150916
methyl (2R)-2-acetamidopentanoate
CID 11041195
methyl (2S)-2-acetamidobutanoate
CID 11084154
ethyl (2S)-2-acetamido-3-methylbutanoate
CID 12258762

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamidopentanoate?
The IUPAC name of ethyl (2S)-2-acetamidopentanoate (CID 14420112) is ethyl (2S)-2-acetamidopentanoate.
What is the SMILES notation for ethyl (2S)-2-acetamidopentanoate?
The canonical SMILES for ethyl (2S)-2-acetamidopentanoate is CCC[C@H](NC(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-acetamidopentanoate?
The InChIKey is ZAIOTKSYQGQTLA-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-6-8(10-7(3)11)9(12)13-5-2/h8H,4-6H2,1-3H3,(H,10,11)/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamidopentanoate?
ethyl (2S)-2-acetamidopentanoate 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 ethyl (2S)-2-acetamidopentanoate is sourced from PubChem (CID 14420112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).