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38130-86-8 molecular structure
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(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium

ChemBase ID: 813440
Molecular Formular: C20H39N2O4S+
Molecular Mass: 403.59966
Monoisotopic Mass: 403.26305374
SMILES and InChIs

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

Cite this record

CBID:813440 http://www.chembase.cn/molecule-813440.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; N-cyclohexylcyclohexanaminium
IUPAC Traditional name
(2R)-2-acetamido-3-[(2-hydroxypropyl)sulfanyl]propanoic acid; dicyclohexylammonium
Synonyms
N-ACETYL-S-(2-HYDROXYPROPYL)CYSTEINE, DICYCLOHEXYLAMMONIUM SALT
CAS Number
38130-86-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34983 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34983 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9041018  H Acceptors
H Donor LogD (pH = 5.5) -2.4592583 
LogD (pH = 7.4) -4.068983  Log P -0.85751593 
Molar Refractivity 53.2327 cm3 Polarizability 20.991901 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

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