2-amino-1-(1H-imidazol-5-yl)pentan-3-one

C8H13N3O — CID 10820978

IUPAC2-amino-1-(1H-imidazol-5-yl)pentan-3-one
SMILESCCC(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O/c1-2-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11)
InChIKeyDIABRNFOXILBNV-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.26
Rot. Bonds4

About 2-amino-1-(1H-imidazol-5-yl)pentan-3-one

2-amino-1-(1H-imidazol-5-yl)pentan-3-one (PubChem CID 10820978) has the molecular formula C8H13N3O and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-amino-1-(1H-imidazol-5-yl)pentan-3-one.

Molecular Properties

Compound Name2-amino-1-(1H-imidazol-5-yl)pentan-3-one
PubChem CID10820978
Molecular FormulaC8H13N3O
Molecular Weight167.21 g/mol
Exact Mass167.11
IUPAC Name2-amino-1-(1H-imidazol-5-yl)pentan-3-one
SMILESCCC(=O)C(N)Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O/c1-2-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11)
InChIKeyDIABRNFOXILBNV-UHFFFAOYSA-N
XLogP0.26
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

L-Histidine
CID 6274
(2S)-2-ammonio-3-(1H-imidazol-4-yl)propanoate
CID 6971009
D-Histidine
CID 71083
DL-histidine
CID 773
(alphaS)-alpha-Amino-1H-imidazole-5-propanal
CID 152657
alpha-Methyl-1H-imidazole-5-ethanamine
CID 3615
alpha-methylhistamine, (R)-
CID 156615
L-Histidine, methyl ester
CID 92893
1H-Imidazole-4-pentanamine
CID 9793868
Histidylalanine
CID 101180
(R)-1-(1H-Imidazol-4-yl)propan-2-amine dihydrochloride
CID 11957567
CID 3651426
CID 3651426

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1H-imidazol-5-yl)pentan-3-one?
The IUPAC name of 2-amino-1-(1H-imidazol-5-yl)pentan-3-one (CID 10820978) is 2-amino-1-(1H-imidazol-5-yl)pentan-3-one.
What is the SMILES notation for 2-amino-1-(1H-imidazol-5-yl)pentan-3-one?
The canonical SMILES for 2-amino-1-(1H-imidazol-5-yl)pentan-3-one is CCC(=O)C(N)Cc1cnc[nH]1.
What is the InChIKey of 2-amino-1-(1H-imidazol-5-yl)pentan-3-one?
The InChIKey is DIABRNFOXILBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O/c1-2-8(12)7(9)3-6-4-10-5-11-6/h4-5,7H,2-3,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-1-(1H-imidazol-5-yl)pentan-3-one?
2-amino-1-(1H-imidazol-5-yl)pentan-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1H-imidazol-5-yl)pentan-3-one is sourced from PubChem (CID 10820978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).