Home > Compound List > Compound details
119831-72-0 molecular structure
click picture or here to close

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}pentanoic acid

ChemBase ID: 155103
Molecular Formular: C35H42N4O7S
Molecular Mass: 662.79558
Monoisotopic Mass: 662.2774207
SMILES and InChIs

SMILES:
Cc1c(c(c(c2c1OC(CC2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
Canonical SMILES:
O=C(N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CCC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C35H42N4O7S/c1-20-21(2)31(22(3)23-16-17-35(4,5)46-30(20)23)47(43,44)39-33(36)37-18-10-15-29(32(40)41)38-34(42)45-19-28-26-13-8-6-11-24(26)25-12-7-9-14-27(25)28/h6-9,11-14,28-29H,10,15-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t29-/m0/s1
InChIKey:
QTWZCODKTSUZJN-LJAQVGFWSA-N

Cite this record

CBID:155103 http://www.chembase.cn/molecule-155103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{3-[(2,2,5,7,8-pentamethyl-3,4-dihydro-2H-1-benzopyran-6-yl)sulfonyl]carbamimidamido}pentanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[3-(2,2,5,7,8-pentamethyl-3,4-dihydro-1-benzopyran-6-ylsulfonyl)carbamimidamido]pentanoic acid
Synonyms
Nα-Fmoc-Nω-(2,2,5,7,8-pentamethylchromane-6-sulfonyl)-L-arginine
Nα-Fmoc-Nω-PMC-L-arginine
Fmoc-Arg(Pmc)-OH
Fmoc-Arg(Pmc)-OH
CAS Number
119831-72-0
MDL Number
MFCD00065618
Beilstein Number
4633684
PubChem SID
162249241
PubChem CID
3010429

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3010429 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.383844  H Acceptors
H Donor LogD (pH = 5.5) 4.3747754 
LogD (pH = 7.4) 2.9910111  Log P 4.692271 
Molar Refractivity 189.7511 cm3 Polarizability 70.63851 Å3
Polar Surface Area 166.91 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95+% expand Show data source
Empirical Formula (Hill Notation)
C35H42N4O7S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle