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164266070 molecular structure
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(2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-(methylsulfanyl)propanoic acid

ChemBase ID: 210160
Molecular Formular: C23H22N4O5S
Molecular Mass: 466.50958
Monoisotopic Mass: 466.13109082
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CSC)Cc1c[nH]c2c1cccc2
Canonical SMILES:
CSC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C23H22N4O5S/c1-33-12-18(22(30)31)25-20(28)19(10-13-11-24-16-8-4-2-6-14(13)16)27-21(29)15-7-3-5-9-17(15)26-23(27)32/h2-9,11,18-19,24H,10,12H2,1H3,(H,25,28)(H,26,32)(H,30,31)/t18-,19-/m0/s1
InChIKey:
SDWVSIFDQKGCHO-OALUTQOASA-N

Cite this record

CBID:210160 http://www.chembase.cn/molecule-210160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-(methylsulfanyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-(methylsulfanyl)propanoic acid
PubChem SID
164266070
PubChem CID
1790070

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1790070 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4842052  H Acceptors
H Donor LogD (pH = 5.5) 1.3146468 
LogD (pH = 7.4) -0.058585513  Log P 3.3215017 
Molar Refractivity 124.6315 cm3 Polarizability 47.96202 Å3
Polar Surface Area 131.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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