(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid

C9H7I4NO3 — CID 54425104

IUPAC(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid
SMILESO=C(O)[C@](I)(C(I)c1ccc(O)cc1)N(I)I
InChIInChI=1S/C9H7I4NO3/c10-7(5-1-3-6(15)4-2-5)9(11,8(16)17)14(12)13/h1-4,7,15H,(H,16,17)/t7?,9-/m0/s1
InChIKeyWDNSGQWXBPABHZ-NETXQHHPSA-N
MW684.77 g/mol
LogP4.09
Rot. Bonds4

About (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid

(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid (PubChem CID 54425104) has the molecular formula C9H7I4NO3 and a molecular weight of 684.77 g/mol. Its IUPAC name is (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid
PubChem CID54425104
Molecular FormulaC9H7I4NO3
Molecular Weight684.77 g/mol
Exact Mass684.66
IUPAC Name(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid
SMILESO=C(O)[C@](I)(C(I)c1ccc(O)cc1)N(I)I
InChIInChI=1S/C9H7I4NO3/c10-7(5-1-3-6(15)4-2-5)9(11,8(16)17)14(12)13/h1-4,7,15H,(H,16,17)/t7?,9-/m0/s1
InChIKeyWDNSGQWXBPABHZ-NETXQHHPSA-N
XLogP4.09
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.77
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-hydroxyphenyl)-2-iodoacetic acid
CID 155461000
(2R)-2-(diiodoamino)-3-(4-hydroxyphenyl)-3-iodopropanoic acid
CID 87170472
bis(benzene-1,4-diol);carbonic acid
CID 68999082
2-amino-4,4,4-trifluoro-3-(4-hydroxyphenyl)-2-methylbutanoic acid
CID 146661615
(2S)-2-amino-2,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 170341128
(2R)-2-(dimethylamino)-2-(4-hydroxyphenyl)acetic acid
CID 93297353
CID 70480259
CID 70480259
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
tert-butyl-[(1S)-1-(4-hydroxyphenyl)ethyl]carbamic acid
CID 67404412
4-hydroxy(11C)benzoic acid
CID 11275035
benzene-1,4-diol;bis(carbonochloridic acid)
CID 88626598
benzene-1,4-diol;carbamic acid
CID 158152403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid?
The IUPAC name of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid (CID 54425104) is (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid.
What is the SMILES notation for (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid?
The canonical SMILES for (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid is O=C(O)[C@](I)(C(I)c1ccc(O)cc1)N(I)I.
What is the InChIKey of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid?
The InChIKey is WDNSGQWXBPABHZ-NETXQHHPSA-N. The full InChI is InChI=1S/C9H7I4NO3/c10-7(5-1-3-6(15)4-2-5)9(11,8(16)17)14(12)13/h1-4,7,15H,(H,16,17)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid?
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid has a molecular weight of 684.77 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)-2,3-diiodopropanoic acid is sourced from PubChem (CID 54425104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).