chempirical

Diprotin A

C17H31N3O4CAS 90614-48-5341.45 g/mol

Open in Covalent MOL file
H2NONONHOOH
AmideCarboxylic acidPrimary amine

Properties

Molecular formula
C17H31N3O4
Molar mass
341.45 g/mol
Exact mass
341.2315 Da
logP
1.81Crippen estimate
Polar surface area
116.2 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
8
Stereocentres
S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
90614-48-5
SMILES
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@H](C(=O)O)[C@@H](C)CC
InChIKey
JNTMAZFVYNDPLB-PEDHHIEDSA-N
InChI
InChI=1S/C17H31N3O4/c1-5-10(3)13(18)16(22)20-9-7-8-12(20)15(21)19-14(17(23)24)11(4)6-2/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24)/t10-,11-,12-,13-,14-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • L-Isoleucine, L-isoleucyl-L-prolyl-
  • L-Isoleucine, N-(1-L-isoleucyl-L-prolyl)-
  • L-Isoleucyl-L-prolyl-L-isoleucine
  • 3: PN: JP2011182742 SEQID: 3 unclaimed protein

Work with Diprotin A

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

Similar compounds

L-Alanyl-L-proline13485-59-147 % similar Glycyl-L-isoleucine19461-38-247 % similar N-Acetyl-L-isoleucine3077-46-147 % similar L-Alloisoleucine1509-34-846 % similar D-Alloisoleucine1509-35-946 % similar D-Isoleucine319-78-846 % similar Dl-isoleucine443-79-846 % similar Isoleucine73-32-546 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook