chempirical

(2S)-2-[(2S)-2-{[(tert-Butoxy)carbonyl]amino}-3-methylbutanamido]-5-(carbamoylamino)pentanoic acid

C16H30N4O6CAS 870487-08-4374.44 g/mol

Open in Covalent MOL file
ONHNHONH2OOHNHOO
AmideCarbamateCarboxylic acidUrea

Properties

Molecular formula
C16H30N4O6
Molar mass
374.44 g/mol
Exact mass
374.2165 Da
logP
0.55Crippen estimate
Polar surface area
159.8 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
9
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
870487-08-4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)O)NC(=O)OC(C)(C)C
InChIKey
ZZLNUAVYYRBTOZ-QWRGUYRKSA-N
InChI
InChI=1S/C16H30N4O6/c1-9(2)11(20-15(25)26-16(3,4)5)12(21)19-10(13(22)23)7-6-8-18-14(17)24/h9-11H,6-8H2,1-5H3,(H,19,21)(H,20,25)(H,22,23)(H3,17,18,24)/t10-,11-/m0/s1

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Names and synonyms

1 names
  • Boc-val-cit-OH

Work with (2S)-2-[(2S)-2-{[(tert-Butoxy)carbonyl]amino}-3-methylbutanamido]-5-(carbamoylamino)pentanoic acid

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-orn(boc)-oh57133-29-662 % similar (2S)-2,6-Bis((((tert-butoxy)carbonyl)amino))hexanoic acid2483-46-758 % similar Boc-lys(ac)-oh6404-26-857 % similar Boc-D-valine22838-58-054 % similar Boc-dl-valine54895-12-454 % similar Boc-orn-oh21887-64-953 % similar Boc-D-lys-oh106719-44-253 % similar Boc-D-glutamine61348-28-551 % similar

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

Elsewhere

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