(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
ONHNHONH2OHONHOO
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.

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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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