ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

C10H15N3O3 — CID 14420427

IUPACethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C10H15N3O3/c1-3-16-10(15)9(13-7(2)14)4-8-5-11-6-12-8/h5-6,9H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyAHEBYLFDBKDLJZ-VIFPVBQESA-N
MW225.25 g/mol
LogP0.02
Rot. Bonds5

About ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate

ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate (PubChem CID 14420427) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
PubChem CID14420427
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Nameethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCCOC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O
InChIInChI=1S/C10H15N3O3/c1-3-16-10(15)9(13-7(2)14)4-8-5-11-6-12-8/h5-6,9H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyAHEBYLFDBKDLJZ-VIFPVBQESA-N
XLogP0.02
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate (CID 14420427) is ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate is CCOC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is AHEBYLFDBKDLJZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15N3O3/c1-3-16-10(15)9(13-7(2)14)4-8-5-11-6-12-8/h5-6,9H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate?
ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 225.25 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 14420427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).