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160141-23-1 molecular structure
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(2S)-2-{[(2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoic acid

ChemBase ID: 162515
Molecular Formular: C20H31NO5
Molecular Mass: 365.46384
Monoisotopic Mass: 365.2202231
SMILES and InChIs

SMILES:
N([C@H](CO[C@H](C(=O)O)Cc1ccccc1)[C@H](CC)C)C(=O)OC(C)(C)C
Canonical SMILES:
CC[C@@H]([C@H](NC(=O)OC(C)(C)C)CO[C@H](C(=O)O)Cc1ccccc1)C
InChI:
InChI=1S/C20H31NO5/c1-6-14(2)16(21-19(24)26-20(3,4)5)13-25-17(18(22)23)12-15-10-8-7-9-11-15/h7-11,14,16-17H,6,12-13H2,1-5H3,(H,21,24)(H,22,23)/t14-,16+,17-/m0/s1
InChIKey:
FTMLRDMMNWLYOE-UAGQMJEPSA-N

Cite this record

CBID:162515 http://www.chembase.cn/molecule-162515.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentyl]oxy}-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-{[(2S,3S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentyl]oxy}-3-phenylpropanoic acid
Synonyms
(αS)-α-[[(2S,3S)-2-[[(1,1-Dimethylethoxy)carbonyl]amino]-3-methylpentyl]oxy]benzenepropanoic Acid
(2S)-[(2'S)-t-Boc-amino-(3'S)-methyl-1-pentyloxy]-3-phenylpropionic Acid
CAS Number
160141-23-1
PubChem SID
162256650
PubChem CID
40427201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B619835 external link Add to cart
PubChem 40427201 external link
Data Source Data ID Price
TRC
B619835 external link Add to cart Please log in.
Data Source Data ID
PubChem 40427201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.819425  H Acceptors
H Donor LogD (pH = 5.5) 2.5879395 
LogD (pH = 7.4) 1.0180218  Log P 4.2713757 
Molar Refractivity 99.0482 cm3 Polarizability 39.228973 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Cyrstalline Powder expand Show data source
Melting Point
61-63°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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