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21947-97-7 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(diphenylmethyl)sulfanyl]propanoic acid

ChemBase ID: 38873
Molecular Formular: C21H25NO4S
Molecular Mass: 387.4925
Monoisotopic Mass: 387.15042929
SMILES and InChIs

SMILES:
[C@H](CSC(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)[C@@H](NC(=O)OC(C)(C)C)CSC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H25NO4S/c1-21(2,3)26-20(25)22-17(19(23)24)14-27-18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKey:
AMTHPOXIVDHMLZ-KRWDZBQOSA-N

Cite this record

CBID:38873 http://www.chembase.cn/molecule-38873.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(diphenylmethyl)sulfanyl]propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-[(diphenylmethyl)sulfanyl]propanoic acid
Synonyms
Boc-S-diphenylmethyl-L-cysteine
CAS Number
21947-97-7
MDL Number
MFCD00151869
PubChem SID
161002180
PubChem CID
7015794

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041769 external link Add to cart Please log in.
Data Source Data ID
PubChem 7015794 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0386  H Acceptors
H Donor LogD (pH = 5.5) 3.1776452 
LogD (pH = 7.4) 1.5135916  Log P 4.6501045 
Molar Refractivity 106.7414 cm3 Polarizability 41.968857 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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