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102056-97-3 molecular structure
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(2S)-4-hydroxy-2-[(triphenylmethyl)amino]butanoic acid; triethylamine

ChemBase ID: 139495
Molecular Formular: C29H38N2O3
Molecular Mass: 462.62362
Monoisotopic Mass: 462.28824309
SMILES and InChIs

SMILES:
CCN(CC)CC.c1ccc(cc1)C(c1ccccc1)(c1ccccc1)N[C@@H](CCO)C(=O)O
Canonical SMILES:
CCN(CC)CC.OCC[C@@H](C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C23H23NO3.C6H15N/c25-17-16-21(22(26)27)24-23(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;1-4-7(5-2)6-3/h1-15,21,24-25H,16-17H2,(H,26,27);4-6H2,1-3H3/t21-;/m0./s1
InChIKey:
LRIHVFUNJCWVBP-BOXHHOBZSA-N

Cite this record

CBID:139495 http://www.chembase.cn/molecule-139495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-hydroxy-2-[(triphenylmethyl)amino]butanoic acid; triethylamine
IUPAC Traditional name
(2S)-4-hydroxy-2-[(triphenylmethyl)amino]butanoic acid; triethylamine
Synonyms
(S)-4-Hydroxy-2-(tritylamino)butyric acid triethylamine salt
N-Trityl-L-homoserine triethylamine salt
(S)-4-羟基-2-(三苯甲基氨基)丁酸 三乙胺盐
N-三苯甲基-L-高丝氨酸 三乙胺盐
CAS Number
102056-97-3
MDL Number
MFCD04973280
PubChem SID
162233743
24886615
PubChem CID
13943564

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
73828 external link Add to cart Please log in.
Data Source Data ID
PubChem 13943564 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9465227  H Acceptors
H Donor LogD (pH = 5.5) 1.5619414 
LogD (pH = 7.4) 1.5257696  Log P 1.5620551 
Molar Refractivity 106.7312 cm3 Polarizability 41.38343 Å3
Polar Surface Area 69.56 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C23H23NO3 · C6H15N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 73828 external link
Packaging
1 g in poly tube
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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