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16816-67-4 molecular structure
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N-(2-{[2-({2-[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido]ethyl}disulfanyl)ethyl]carbamoyl}ethyl)-2,4-dihydroxy-3,3-dimethylbutanamide

ChemBase ID: 128813
Molecular Formular: C22H42N4O8S2
Molecular Mass: 554.72088
Monoisotopic Mass: 554.24440632
SMILES and InChIs

SMILES:
O=C(NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO)CCNC(=O)C(O)C(C)(C)CO
Canonical SMILES:
OCC(C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(CO)(C)C)O)O)(C)C
InChI:
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)
InChIKey:
DJWYOLJPSHDSAL-UHFFFAOYSA-N

Cite this record

CBID:128813 http://www.chembase.cn/molecule-128813.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-{[2-({2-[3-(2,4-dihydroxy-3,3-dimethylbutanamido)propanamido]ethyl}disulfanyl)ethyl]carbamoyl}ethyl)-2,4-dihydroxy-3,3-dimethylbutanamide
IUPAC Traditional name
pantethine
Synonyms
Bis-pantethine
Co-enzyme pantethine
Pantethine
CAS Number
16816-67-4
PubChem SID
162223117
PubChem CID
4677
ATC CODE
A11HA32
Chemspider ID
4515
Unique Ingredient Identifier
7K81IL792L
Wikipedia Title
Pantethine

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.383449  H Acceptors
H Donor LogD (pH = 5.5) -3.379129 
LogD (pH = 7.4) -3.3791335  Log P -3.379129 
Molar Refractivity 139.8344 cm3 Polarizability 54.91873 Å3
Polar Surface Area 197.32 Å2 Rotatable Bonds 19 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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