chempirical

(S)-4-Nitrophenyl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate

C20H22N2O6CAS 1738-87-0386.40 g/mol

Open in Covalent MOL file
NHOOOON+OO−
EsterNitro

Properties

Molecular formula
C20H22N2O6
Molar mass
386.40 g/mol
Exact mass
386.1478 Da
logP
4.05Crippen estimate
Polar surface area
111.3 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
8
Stereocentres
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
1738-87-0
SMILES
CC(C)C[C@H](N=C(O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIKey
UALXQWNUXKECJD-SFHVURJKSA-N
InChI
InChI=1S/C20H22N2O6/c1-14(2)12-18(21-20(24)27-13-15-6-4-3-5-7-15)19(23)28-17-10-8-16(9-11-17)22(25)26/h3-11,14,18H,12-13H2,1-2H3,(H,21,24)/t18-/m0/s1

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Names and synonyms

13 names · show all
  • N-[(Phenylmethoxy)carbonyl]-L-leucine 4-nitrophenyl ester
  • L-Leucine, N-[(phenylmethoxy)carbonyl]-, 4-nitrophenyl ester
  • Leucine, N-carboxy-, N-benzyl p-nitrophenyl ester, L-
  • N-Carbobenzoxy-L-leucine p-nitrophenyl ester
  • p-Nitrophenyl N-(benzyloxycarbonyl)-L-2-aminoisocaproate
  • N-(Benzyloxycarbonyl)-L-leucine p-nitrophenyl ester
  • N-α-Carbobenzoxy-L-leucine p-nitrophenyl ester
  • α-N-Benzyloxycarbonyl-L-leucine p-nitrophenyl ester
  • N-(Benzyloxycarbonyl)leucine p-nitrophenyl ester
  • N-Carbobenzoxyleucine-p-nitrophenyl ester
  • N-(Benzyloxycarbonyl)leucine 4-nitrophenyl ester
  • NSC 139977
  • (4-Nitrophenyl) (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

Work with (S)-4-Nitrophenyl 2-(((benzyloxy)carbonyl)amino)-4-methylpentanoate

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-[(Phenylmethoxy)carbonyl]-L-phenylalanine 4-nitrophenyl ester2578-84-980 % similar N-[(Phenylmethoxy)carbonyl]-L-tyrosine 4-nitrophenyl ester3556-56-772 % similar N-((Phenylmethoxy)carbonyl)glycine 4-nitrophenyl ester1738-86-959 % similar N-[(Phenylmethoxy)carbonyl]-L-leucine 2,5-dioxo-1-pyrrolidinyl ester3397-35-158 % similar Benzyloxycarbonyl-L-leucine2018-66-858 % similar Benzyl 4-nitrophenyl carbonate13795-24-953 % similar N-Benzyloxycarbonyl-L-leucine dicyclohexylamine salt53363-87-451 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-L-asparagine 4-nitrophenyl ester4587-33-151 % similar

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

Same formula

Boc-D-phe-ONp16159-70-9 N-(tert-Butoxycarbonyl)-L-phenylalanine p-nitrophenyl ester7535-56-0

Elsewhere

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