2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride

C22H36Cl4N4O10 — CID 5487398

IUPAC2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
SMILESC[C@@H](CN(CC(=O)O)C[C@@H](Cc1ccc(N)cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.Cl.Cl.Cl.Cl
InChIInChI=1S/C22H32N4O10.4ClH/c1-14(25(10-19(29)30)11-20(31)32)7-24(9-18(27)28)8-17(6-15-2-4-16(23)5-3-15)26(12-21(33)34)13-22(35)36;;;;/h2-5,14,17H,6-13,23H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);4*1H/t14-,17+;;;;/m0..../s1
InChIKeyDJOOTICPUOKBRV-GDNMUNFISA-N
MW658.36 g/mol
LogP0.58
Rot. Bonds18

About 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride

2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride (PubChem CID 5487398) has the molecular formula C22H36Cl4N4O10 and a molecular weight of 658.36 g/mol. Its IUPAC name is 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride.

Molecular Properties

Compound Name2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
PubChem CID5487398
Molecular FormulaC22H36Cl4N4O10
Molecular Weight658.36 g/mol
Exact Mass656.12
IUPAC Name2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride
SMILESC[C@@H](CN(CC(=O)O)C[C@@H](Cc1ccc(N)cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.Cl.Cl.Cl.Cl
InChIInChI=1S/C22H32N4O10.4ClH/c1-14(25(10-19(29)30)11-20(31)32)7-24(9-18(27)28)8-17(6-15-2-4-16(23)5-3-15)26(12-21(33)34)13-22(35)36;;;;/h2-5,14,17H,6-13,23H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);4*1H/t14-,17+;;;;/m0..../s1
InChIKeyDJOOTICPUOKBRV-GDNMUNFISA-N
XLogP0.58
TPSA222.24 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.36
LogP ≤ 50.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[bis(carboxymethyl)amino]-3-[4-(methanethioylamino)phenyl]propyl]-[2-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 166074897
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[[2-[2-[bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]-(carboxymethyl)amino]acetic acid
CID 88854245
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
3-(4-aminophenyl)-2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
CID 14581799
2-[[2-[bis(carboxymethyl)amino]-3-[4-(propan-2-ylamino)phenyl]propyl]-[2-[carboxymethyl(2-hydroxyprop-2-enyl)amino]ethyl]amino]acetic acid
CID 162276168
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
2-[2-[carboxymethyl-[2-[carboxymethyl(ethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]ethyl-ethylamino]acetic acid
CID 151018135
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl(2-hydroxyethyl)amino]-3-(4-ethoxyphenyl)propyl]amino]acetic acid
CID 123308327
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-(2-iodo-2-oxoethyl)amino]-3-[4-(ethanethioylamino)phenyl]propyl]amino]acetic acid
CID 163276122

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride?
The IUPAC name of 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride (CID 5487398) is 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride.
What is the SMILES notation for 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride?
The canonical SMILES for 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride is C[C@@H](CN(CC(=O)O)C[C@@H](Cc1ccc(N)cc1)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.Cl.Cl.Cl.Cl.
What is the InChIKey of 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride?
The InChIKey is DJOOTICPUOKBRV-GDNMUNFISA-N. The full InChI is InChI=1S/C22H32N4O10.4ClH/c1-14(25(10-19(29)30)11-20(31)32)7-24(9-18(27)28)8-17(6-15-2-4-16(23)5-3-15)26(12-21(33)34)13-22(35)36;;;;/h2-5,14,17H,6-13,23H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);4*1H/t14-,17+;;;;/m0..../s1.
What are the key properties of 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride?
2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride has a molecular weight of 658.36 g/mol, XLogP of 0.58, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-(4-aminophenyl)-2-[bis(carboxymethyl)amino]propyl]-[(2S)-2-[bis(carboxymethyl)amino]propyl]amino]acetic acid;tetrahydrochloride is sourced from PubChem (CID 5487398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).