(alphaS)-alpha-Amino-1H-imidazole-5-propanal

C6H9N3O — CID 152657

IUPAC(2S)-2-amino-3-(1H-imidazol-5-yl)propanal
SMILESC1=C(NC=N1)C[C@@H](C=O)N
InChIInChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
InChIKeyVYOIELONWKIZJS-YFKPBYRVSA-N
MW139.16 g/mol
LogP-1.00
Rot. Bonds3

About (alphaS)-alpha-Amino-1H-imidazole-5-propanal

(alphaS)-alpha-Amino-1H-imidazole-5-propanal (PubChem CID 152657) has the molecular formula C6H9N3O and a molecular weight of 139.16 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-imidazol-5-yl)propanal.

Molecular Properties

Compound Name(alphaS)-alpha-Amino-1H-imidazole-5-propanal
PubChem CID152657
Molecular FormulaC6H9N3O
Molecular Weight139.16 g/mol
Exact Mass139.07
IUPAC Name(2S)-2-amino-3-(1H-imidazol-5-yl)propanal
SMILESC1=C(NC=N1)C[C@@H](C=O)N
InChIInChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
InChIKeyVYOIELONWKIZJS-YFKPBYRVSA-N
XLogP-1.00
TPSA71.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity118

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 5-1.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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
Histidine Monohydrochloride
CID 66091
DL-histidine
CID 773
alpha-Methyl-1H-imidazole-5-ethanamine
CID 3615
alpha-methylhistamine, (R)-
CID 156615
L-Histidine, methyl ester
CID 92893
1H-Imidazole-5-acetaldehyde
CID 150841
Histidine Monohydrochloride Monohydrate
CID 165377
2-Aminohistidine
CID 12071049
DL-Histidine, monohydrochloride
CID 14259267

Frequently Asked Questions

What is the IUPAC name of (alphaS)-alpha-Amino-1H-imidazole-5-propanal?
The IUPAC name of (alphaS)-alpha-Amino-1H-imidazole-5-propanal (CID 152657) is (2S)-2-amino-3-(1H-imidazol-5-yl)propanal.
What is the SMILES notation for (alphaS)-alpha-Amino-1H-imidazole-5-propanal?
The canonical SMILES for (alphaS)-alpha-Amino-1H-imidazole-5-propanal is C1=C(NC=N1)C[C@@H](C=O)N.
What is the InChIKey of (alphaS)-alpha-Amino-1H-imidazole-5-propanal?
The InChIKey is VYOIELONWKIZJS-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1.
What are the key properties of (alphaS)-alpha-Amino-1H-imidazole-5-propanal?
(alphaS)-alpha-Amino-1H-imidazole-5-propanal has a molecular weight of 139.16 g/mol, XLogP of -1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (alphaS)-alpha-Amino-1H-imidazole-5-propanal is sourced from PubChem (CID 152657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).