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134152-15-1 molecular structure
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2-[(carboxymethyl)(3-sulfopropyl)amino]acetic acid

ChemBase ID: 169945
Molecular Formular: C7H13NO7S
Molecular Mass: 255.24562
Monoisotopic Mass: 255.04127276
SMILES and InChIs

SMILES:
C(CCN(CC(=O)O)CC(=O)O)S(=O)(=O)O
Canonical SMILES:
OC(=O)CN(CC(=O)O)CCCS(=O)(=O)O
InChI:
InChI=1S/C7H13NO7S/c9-6(10)4-8(5-7(11)12)2-1-3-16(13,14)15/h1-5H2,(H,9,10)(H,11,12)(H,13,14,15)
InChIKey:
CYENWLQMKHLYKF-UHFFFAOYSA-N

Cite this record

CBID:169945 http://www.chembase.cn/molecule-169945.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(carboxymethyl)(3-sulfopropyl)amino]acetic acid
IUPAC Traditional name
[(carboxymethyl)(3-sulfopropyl)amino]acetic acid
Synonyms
N-(Carboxymethyl)-N-(3-sulfopropyl)-glycine
Homotaurine N,N-Diacetic Acid
CAS Number
134152-15-1
PubChem SID
162264077
PubChem CID
125932

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H656210 external link Add to cart
PubChem 125932 external link
Data Source Data ID Price
TRC
H656210 external link Add to cart Please log in.
Data Source Data ID
PubChem 125932 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -1.1827618  H Acceptors
H Donor LogD (pH = 5.5) -9.002471 
LogD (pH = 7.4) -10.582016  Log P -3.28182 
Molar Refractivity 51.709 cm3 Polarizability 21.211811 Å3
Polar Surface Area 132.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H656210 external link
It is an antagonist and inhibitor.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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