chempirical

Beta-alanylhistidine

C9H14N4O3CAS 9001-99-4226.24 g/mol

Open in Covalent MOL file
NHNOHONHONH2
AmideCarboxylic acidPrimary amine

Properties

Molecular formula
C9H14N4O3
Molar mass
226.24 g/mol
Exact mass
226.1066 Da
Melting point
243 °C (decomposes)
logP
-1.13Crippen estimate
Polar surface area
121.1 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
6

Hazards

Danger
Health Hazard (GHS08)

Aggregated from 175 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P271, P284, P304+P340, P342+P316, P403, P501

Identifiers

CAS number
9001-99-4
SMILES
C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
InChIKey
CQOVPNPJLQNMDC-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

33 names · show all
  • Ribonuclease
  • Nuclease, ribo-
  • E.C. 2.7.7.16
  • Ribonucleic phosphatase
  • RNase
  • RNase A
  • Ribonuclease A
  • RNase I
  • Alkaline ribonuclease
  • Pancreatic ribonuclease
  • Alkaline RNase
  • E.C. 3.1.4.22
  • RNAase
  • Alk. ribonuclease
  • Alk. RNase
  • Interleukin 2 mRNA-selective ribonuclease
  • RNase B
  • E.C. 3.1.27.5
  • Gigantin
  • Ribonuclease B
  • Keratinocyte-derived RNase-like factor
  • Pancreatic RNase
  • Lactoribonuclease
  • RNase 1
  • RNase ONE
  • Nuclease RP-1
  • E.C. 3.1.26.1
  • E.C. 3.1.26.2
  • Amphinase
  • R 5500
  • Ribonuclease S
  • RNase S
  • Nuclease amano E

Work with Beta-alanylhistidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Carnosine305-84-0Defined stereoisomer Polaprezinc107667-60-7Salt, defined stereoisomer

Similar compounds

N-Acetylhistidine monohydrate39145-52-360 % similar Acetyl tetrapeptide-5820959-17-957 % similar Boc-D-his-oh50654-94-956 % similar D-Histidine351-50-855 % similar DL-Histidine4998-57-655 % similar Histidine71-00-155 % similar Pal-tripeptide-1147732-56-755 % similar Z-D-His-oh67424-93-553 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Nimorazole6506-37-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook