N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-L-phenylalanine

C29H26N4O7CAS 1253282-31-3542.55 g/mol

Open in Covalent MOL file
HNONHOOHNOOHNHOO
AmideCarbamateCarboxylic acidLactamUrea

Properties

Molecular formula
C29H26N4O7
Molar mass
542.55 g/mol
Exact mass
542.1801 Da
logP
2.76Crippen estimate
Polar surface area
162.9 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
8
Stereocentres
S, Sin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1253282-31-3
SMILES
C1[C@H](NC(=O)NC1=O)C(=O)NC2=CC=C(C=C2)C[C@@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChIKey
TYZSMQUWFLKJFB-ZEQRLZLVSA-N
InChI
InChI=1S/C29H26N4O7/c34-25-14-23(31-28(38)33-25)26(35)30-17-11-9-16(10-12-17)13-24(27(36)37)32-29(39)40-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,22-24H,13-15H2,(H,30,35)(H,32,39)(H,36,37)(H2,31,33,34,38)/t23-,24-/m0/s1

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Names and synonyms

1 names
  • L-Phenylalanine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-

Work with N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-[[[(4S)-hexahydro-2,6-dioxo-4-pyrimidinyl]carbonyl]amino]-L-phenylalanine

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

4-[(Aminocarbonyl)amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-phenylalanine324017-22-366 % similar Fmoc-phe-oh286460-71-763 % similar Fmoc-D-phenylalanine86123-10-663 % similar Fmoc-D-phe(4-NHBoc)-OH214750-77-363 % similar Fmoc-tyr-tyr-oh1269665-49-763 % similar Fmoc-D-tyr-oh112883-29-163 % similar (2S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-hydroxyphenyl)propanoic acid92954-90-063 % similar Fmoc-L-4,4'-biphenylalanine199110-64-062 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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