2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid

C25H26I3N3O14S — CID 175084317

IUPAC2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NC(Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O)CC(=O)O
InChIInChI=1S/C25H26I3N3O14S/c26-15-8-14(1-2-19(15)45-46(41,42)43)44-24-16(27)5-13(6-17(24)28)7-18(25(39)40)29-20(32)9-30(10-21(33)34)3-4-31(11-22(35)36)12-23(37)38/h1-2,5-6,8,18H,3-4,7,9-12H2,(H,29,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42,43)
InChIKeyDIKUSBHNPUIHOI-UHFFFAOYSA-N
MW1005.27 g/mol
LogP1.44
Rot. Bonds19

About 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid

2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid (PubChem CID 175084317) has the molecular formula C25H26I3N3O14S and a molecular weight of 1005.27 g/mol. Its IUPAC name is 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid
PubChem CID175084317
Molecular FormulaC25H26I3N3O14S
Molecular Weight1005.27 g/mol
Exact Mass1004.83
IUPAC Name2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)NC(Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O)CC(=O)O
InChIInChI=1S/C25H26I3N3O14S/c26-15-8-14(1-2-19(15)45-46(41,42)43)44-24-16(27)5-13(6-17(24)28)7-18(25(39)40)29-20(32)9-30(10-21(33)34)3-4-31(11-22(35)36)12-23(37)38/h1-2,5-6,8,18H,3-4,7,9-12H2,(H,29,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42,43)
InChIKeyDIKUSBHNPUIHOI-UHFFFAOYSA-N
XLogP1.44
TPSA257.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.27
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromoacetyl)amino]-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18961443
(2S)-2-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[(1S)-1-carboxy-2-phenylethyl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 99676698
2-acetamido-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 18628327
3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]-2-(prop-1-en-2-yloxycarbonylamino)propanoic acid
CID 89334749
(2S)-2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 54024134
2-(2,2-dimethylpropanoylamino)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CID 118963263
(2S)-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831641
3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 12831640
[[1-carboxy-2-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]ethyl]amino]thallium
CID 143661206
(2R)-2-amino-3-[4-(3,5-diiodo-4-sulfooxyphenoxy)phenyl]propanoic acid
CID 131769814
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788
CID 87421648
CID 87421648

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
The IUPAC name of 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid (CID 175084317) is 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NC(Cc1cc(I)c(Oc2ccc(OS(=O)(=O)O)c(I)c2)c(I)c1)C(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
The InChIKey is DIKUSBHNPUIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26I3N3O14S/c26-15-8-14(1-2-19(15)45-46(41,42)43)44-24-16(27)5-13(6-17(24)28)7-18(25(39)40)29-20(32)9-30(10-21(33)34)3-4-31(11-22(35)36)12-23(37)38/h1-2,5-6,8,18H,3-4,7,9-12H2,(H,29,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42,43).
What are the key properties of 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid?
2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid has a molecular weight of 1005.27 g/mol, XLogP of 1.44, 19 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-[3,5-diiodo-4-(3-iodo-4-sulfooxyphenoxy)phenyl]propanoic acid is sourced from PubChem (CID 175084317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).