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EOB-DTPA

CAT: 0127-BUP03722-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03722-04Size:50 mg
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CAS Number
158599-72-5
Synonyms
N- ((2s) -2- (bis (carboxymethyl) amino) -3- (4-ethoxyphenyl) propyl) -n- (2- (bis (carboxymethyl) amino) ethyl) glycine
Purity
=95%
Smiles
[C@H](N(CC(O)=O)CC(O)=O)(CC1=CC=C(OCC)C=C1)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O

Chemical Information

N-((2S)-2-(Bis(carboxymethyl)amino)-3-(4-ethoxyphenyl)propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycine
CAS Number158599-72-5
PubChem CID219085
IUPAC Name2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
Molecular FormulaC23H33N3O11
Molecular Weight527.5
XLogP-6.2
Topological Polar Surface Area205
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Heavy Atom Count37
Formal Charge0
Complexity739
SMILES
CCOC1=CC=C(C=C1)C[C@@H](CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C23H33N3O11/c1-2-37-18-5-3-16(4-6-18)9-17(26(14-22(33)34)15-23(35)36)10-24(11-19(27)28)7-8-25(12-20(29)30)13-21(31)32/h3-6,17H,2,7-15H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t17-/m0/s1
InChIKey
AQOXEJNYXXLRQQ-KRWDZBQOSA-N
Chemical Structure
2D Structure
2D structure of N-((2S)-2-(Bis(carboxymethyl)amino)-3-(4-ethoxyphenyl)propyl)-N-(2-(bis(carboxymethyl)amino)ethyl)glycine
CAS: 158599-72-5
CID: 219085
Formula: C23H33N3O11
MW: 527.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight527.5
XLogP3-6.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Exact Mass527.21150888
Monoisotopic Mass527.21150888
Topological Polar Surface Area205 Ų
Heavy Atom Count37
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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