Home > Compound List > Compound details
80745-09-1 molecular structure
click picture or here to close

(2S)-2-{[(benzyloxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexanamine

ChemBase ID: 152103
Molecular Formular: C30H45N5O7S
Molecular Mass: 619.7726
Monoisotopic Mass: 619.30396981
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1)C)C)OC.C1CCC(CC1)N
Canonical SMILES:
NC1CCCCC1.COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C24H32N4O7S.C6H13N/c1-15-13-20(34-4)16(2)17(3)21(15)36(32,33)28-23(25)26-12-8-11-19(22(29)30)27-24(31)35-14-18-9-6-5-7-10-18;7-6-4-2-1-3-5-6/h5-7,9-10,13,19H,8,11-12,14H2,1-4H3,(H,27,31)(H,29,30)(H3,25,26,28);6H,1-5,7H2/t19-;/m0./s1
InChIKey:
MDRGEGBEEQDQPG-FYZYNONXSA-N

Cite this record

CBID:152103 http://www.chembase.cn/molecule-152103.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(benzyloxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexanamine
(2S)-2-{[(benzyloxy)carbonyl]amino}-5-[1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexanamine
IUPAC Traditional name
(2S)-2-{[(benzyloxy)carbonyl]amino}-5-[3-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexylamine
(2S)-2-{[(benzyloxy)carbonyl]amino}-5-[1-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)carbamimidamido]pentanoic acid; cyclohexylamine
Synonyms
Z-Arg(Mtr)-OH CHA
Nα-Z-Nω-(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-L-arginine cyclohexylammonium salt
Z-Arg(Mtr)-OH cyclohexylammonium salt
Nα-苄氧羰基-Nω-(4-甲氧基-2,3,6-三甲基苯磺酰基)-L-精氨酸 环己铵盐
Z-Arg(Mtr)-OH 环己铵盐
CAS Number
80745-09-1
MDL Number
MFCD00057997
Beilstein Number
5713370
PubChem SID
162246248
24890366
PubChem CID
13385652

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13385652 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.337221  H Acceptors
H Donor LogD (pH = 5.5) 1.7596121 
LogD (pH = 7.4) 0.3969132  Log P 1.9975181 
Molar Refractivity 144.3837 cm3 Polarizability 52.120445 Å3
Polar Surface Area 166.91 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (TLC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C24H32N4O7S · C6H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 96918 external link
Packaging
5 g in poly bottle

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