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129397-85-9 molecular structure
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tert-butyl N-[(2S)-1-hydroxy-3-{[(4-methylphenyl)methyl]sulfanyl}propan-2-yl]carbamate

ChemBase ID: 287097
Molecular Formular: C16H25NO3S
Molecular Mass: 311.4396
Monoisotopic Mass: 311.15551467
SMILES and InChIs

SMILES:
O=C(OC(C)(C)C)N[C@@H](CO)CSCc1ccc(C)cc1
Canonical SMILES:
OC[C@H](NC(=O)OC(C)(C)C)CSCc1ccc(cc1)C
InChI:
InChI=1S/C16H25NO3S/c1-12-5-7-13(8-6-12)10-21-11-14(9-18)17-15(19)20-16(2,3)4/h5-8,14,18H,9-11H2,1-4H3,(H,17,19)/t14-/m0/s1
InChIKey:
OZZBJMHSOZAQBJ-AWEZNQCLSA-N

Cite this record

CBID:287097 http://www.chembase.cn/molecule-287097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[(2S)-1-hydroxy-3-{[(4-methylphenyl)methyl]sulfanyl}propan-2-yl]carbamate
IUPAC Traditional name
tert-butyl N-[(2S)-1-hydroxy-3-{[(4-methylphenyl)methyl]sulfanyl}propan-2-yl]carbamate
Synonyms
Boc-Cysteinol(pMeBzl)
CAS Number
129397-85-9
MDL Number
MFCD00235919
PubChem SID
180672628
PubChem CID
51340399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD117833 Please log in.
Data Source Data ID
PubChem 51340399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.303194  H Acceptors
H Donor LogD (pH = 5.5) 3.1627893 
LogD (pH = 7.4) 3.162789  Log P 3.1627893 
Molar Refractivity 87.5832 cm3 Polarizability 34.247746 Å3
Polar Surface Area 58.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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