chempirical

12-(Phenylmethyl) (10S)-10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-2-oxa-4,6,11-triazadodecan-12-oate

C30H32N4O8CAS 14611-34-8576.61 g/mol

Open in Covalent MOL file
HNNHOONNHOOOHOOO
CarbamateCarboxylic acid

Properties

Molecular formula
C30H32N4O8
Molar mass
576.61 g/mol
Exact mass
576.2220 Da
logP
5.05Crippen estimate
Polar surface area
174.3 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
12
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
14611-34-8
SMILES
N=C(N=C(O)OCc1ccccc1)N(CCC[C@H](N=C(O)OCc1ccccc1)C(=O)O)C(=O)OCc1ccccc1
InChIKey
YSGAXJCIEJGVFV-VWLOTQADSA-N
InChI
InChI=1S/C30H32N4O8/c31-27(33-29(38)41-20-23-13-6-2-7-14-23)34(30(39)42-21-24-15-8-3-9-16-24)18-10-17-25(26(35)36)32-28(37)40-19-22-11-4-1-5-12-22/h1-9,11-16,25H,10,17-21H2,(H,32,37)(H,35,36)(H2,31,33,38)/t25-/m0/s1

Weigh it out

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

Names and synonyms

8 names
  • 2-Oxa-4,6,11-triazadodecan-12-oic acid, 10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-, 12-(phenylmethyl) ester, (10S)-
  • Ornithine, N2,N5-dicarboxy-N5-(carboxyamidino)-, N2,N5,N5-tribenzyl ester, L-
  • 2-Oxa-4,6,11-triazadodecan-12-oic acid, 10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-, 12-(phenylmethyl) ester, (S)-
  • Arginine, tricarboxy-, N2,N5,N5-tribenzyl ester, L-
  • Tris(benzyloxycarbonyl)arginine
  • L-Ornithine, N5-[imino[[(phenylmethoxy)carbonyl]amino]methyl]-N2,N5-bis[(phenylmethoxy)carbonyl]-
  • NSC 120011
  • (2S)-2-(Phenylmethoxycarbonylamino)-5-[phenylmethoxycarbonyl-(N′-phenylmethoxycarbonylcarbamimidoyl)amino]pentanoic acid

Work with 12-(Phenylmethyl) (10S)-10-carboxy-5-imino-3-oxo-1-phenyl-6-[(phenylmethoxy)carbonyl]-2-oxa-4,6,11-triazadodecan-12-oate

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

N-α-Benzyloxycarbonyl-L-lysine2212-75-159 % similar N2-[(Phenylmethoxy)carbonyl]-L-glutamine2650-64-859 % similar N2,N6-Bis[(phenylmethoxy)carbonyl]-L-lysine405-39-059 % similar N-(Benzyloxycarbonyl)-L-glutamic acid1155-62-058 % similar Benzyloxycarbonyl-L-arginine1234-35-158 % similar N-Benzyloxycarbonyl-D-arginine6382-93-058 % similar N-(Benzyloxycarbonyl)-L-serine1145-80-857 % similar N-Benzyloxycarbonyl-DL-serine2768-56-157 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook