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133397-81-6 molecular structure
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methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate

ChemBase ID: 1511
Molecular Formular: C20H24N4O5S
Molecular Mass: 432.49336
Monoisotopic Mass: 432.14674089
SMILES and InChIs

SMILES:
N([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)C(=O)CNS(=O)(=O)c1ccc(C)cc1
Canonical SMILES:
COC(=O)[C@H](Cc1cccc(c1)C(=N)N)NC(=O)CNS(=O)(=O)c1ccc(cc1)C
InChI:
InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1
InChIKey:
YAEIKQDHLCFGAA-KRWDZBQOSA-N

Cite this record

CBID:1511 http://www.chembase.cn/molecule-1511.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate
IUPAC Traditional name
methyl (2S)-3-(3-carbamimidoylphenyl)-2-[2-(4-methylbenzenesulfonamido)acetamido]propanoate
Synonyms
Nalpha-(2-Naphthylsulfonylglycyl)-3-Amidino-D,L-Phenylalanine-Isopropylester
CAS Number
133397-81-6
PubChem SID
160964969
46505569
PubChem CID
131624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 10.3234625  H Acceptors
H Donor LogD (pH = 5.5) -1.4339467 
LogD (pH = 7.4) -1.3630056  Log P 0.53725266 
Molar Refractivity 122.5964 cm3 Polarizability 43.733124 Å3
Polar Surface Area 151.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.43  LOG S -4.04 
Solubility (Water) 3.92e-02 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB01737 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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