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14369-42-7 molecular structure
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(2R)-2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium

ChemBase ID: 813441
Molecular Formular: C20H39N2O4S+
Molecular Mass: 403.59966
Monoisotopic Mass: 403.26305374
SMILES and InChIs

SMILES:
[NH2+](C1CCCCC1)C1CCCCC1.N([C@@H](CSCCCO)C(=O)O)C(=O)C
Canonical SMILES:
C1CCC(CC1)[NH2+]C1CCCCC1.OCCCSC[C@@H](C(=O)O)NC(=O)C
InChI:
InChI=1S/C12H23N.C8H15NO4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(11)9-7(8(12)13)5-14-4-2-3-10/h11-13H,1-10H2;7,10H,2-5H2,1H3,(H,9,11)(H,12,13)/p+1/t;7-/m.0/s1
InChIKey:
IAJLPGZWRSPJLM-ZLTKDMPESA-O

Cite this record

CBID:813441 http://www.chembase.cn/molecule-813441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium
IUPAC Traditional name
(2R)-2-acetamido-3-[(3-hydroxypropyl)sulfanyl]propanoic acid; dicyclohexylammonium
Synonyms
N-ACETYL-S-(3-HYDROXYPROPYL)CYSTEINE, DICYCLOHEXYLAMMONIUM SALT
CAS Number
14369-42-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34984 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34984 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9066255  H Acceptors
H Donor LogD (pH = 5.5) -2.6575341 
LogD (pH = 7.4) -4.2683797  Log P -1.0582237 
Molar Refractivity 53.5253 cm3 Polarizability 20.99114 Å3
Polar Surface Area 86.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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