Boc-his(boc)-aib-glu(otbu)-gly-oh

C₃₁H₅₀N₆O₁₁CAS 1169630-31-2682.77 g/mol

Open in Covalent MOL file

Amide Carbamate Carboxylic acid Ester

Properties

Molecular formula: C₃₁H₅₀N₆O₁₁
Molar mass: 682.77 g/mol
Exact mass: 682.3538 Da
logP: 1.80Crippen estimate
Polar surface area: 233.3 Å²
H-bond donors / acceptors: 5 / 11
Rotatable bonds: 13
Stereocentres: S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

1169630-31-2

SMILES

CC(C)(C)OC(=O)CC[C@@H](C(=O)NCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC1=CN(C=N1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C

InChIKey

FNXPUMYXFQQETO-PMACEKPBSA-N

InChI

InChI=1S/C31H50N6O11/c1-28(2,3)46-22(40)13-12-19(23(41)32-15-21(38)39)34-25(43)31(10,11)36-24(42)20(35-26(44)47-29(4,5)6)14-18-16-37(17-33-18)27(45)48-30(7,8)9/h16-17,19-20H,12-15H2,1-11H3,(H,32,41)(H,34,43)(H,35,44)(H,36,42)(H,38,39)/t19-,20-/m0/s1

Weigh it out

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

Work with Boc-his(boc)-aib-glu(otbu)-gly-oh

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

Boc-his(boc)-OH20866-46-055 % similar Boc-phe-gly-oh25616-33-548 % similar Boc-his(Z)-oh50305-43-646 % similar Fmoc-his(boc)-oh81379-52-446 % similar (S)-2-(2-((tert-Butoxycarbonyl)amino)-4-methylpentanamido)acetic acid32991-17-643 % similar Boc-his(1-me)-oh61070-20-042 % similar Boc-D-glu(otbu)-oh104719-63-340 % similar Boc-glu-nh218800-74-339 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook