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

C8H10N3O3- — CID 23278346

IUPAC2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCC(=O)NC(Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1
InChIKeyKBOJOGQFRVVWBH-UHFFFAOYSA-M
MW196.19 g/mol
LogP-1.79
Rot. Bonds4

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

2-acetamido-3-(1H-imidazol-5-yl)propanoate (PubChem CID 23278346) has the molecular formula C8H10N3O3- and a molecular weight of 196.19 g/mol. Its IUPAC name is 2-acetamido-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name2-acetamido-3-(1H-imidazol-5-yl)propanoate
PubChem CID23278346
Molecular FormulaC8H10N3O3-
Molecular Weight196.19 g/mol
Exact Mass196.07
IUPAC Name2-acetamido-3-(1H-imidazol-5-yl)propanoate
SMILESCC(=O)NC(Cc1cnc[nH]1)C(=O)[O-]
InChIInChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1
InChIKeyKBOJOGQFRVVWBH-UHFFFAOYSA-M
XLogP-1.79
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.19
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(carbamoylamino)acetyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 7282732
4-(1H-imidazol-5-yl)-3-(iodoamino)butan-2-one
CID 152954292
(2S)-2-acetamido-N,N-dibutyl-3-(1H-imidazol-5-yl)propanamide
CID 154864877
imidazol-1-yl (2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 175041384
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid;hydrochloride
CID 18611837
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
N-[1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 21056271
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
CID 10221026
(2S)-2-hydrazinyl-3-(1H-imidazol-5-yl)propanamide
CID 18651854
bis(2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 3047336
bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 68767985

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of 2-acetamido-3-(1H-imidazol-5-yl)propanoate (CID 23278346) is 2-acetamido-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for 2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for 2-acetamido-3-(1H-imidazol-5-yl)propanoate is CC(=O)NC(Cc1cnc[nH]1)C(=O)[O-].
What is the InChIKey of 2-acetamido-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is KBOJOGQFRVVWBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-1.
What are the key properties of 2-acetamido-3-(1H-imidazol-5-yl)propanoate?
2-acetamido-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 196.19 g/mol, XLogP of -1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 23278346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).