(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid

C15H14INO4 — CID 22833547

IUPAC(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)NI
InChIInChI=1S/C15H14INO4/c16-17-14(15(19)20)9-10-1-5-12(6-2-10)21-13-7-3-11(18)4-8-13/h1-8,14,17-18H,9H2,(H,19,20)/t14-/m0/s1
InChIKeyVSWSDTLXDWESGZ-AWEZNQCLSA-N
MW399.18 g/mol
LogP3.12
Rot. Bonds6

About (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid

(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid (PubChem CID 22833547) has the molecular formula C15H14INO4 and a molecular weight of 399.18 g/mol. Its IUPAC name is (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
PubChem CID22833547
Molecular FormulaC15H14INO4
Molecular Weight399.18 g/mol
Exact Mass399.00
IUPAC Name(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)NI
InChIInChI=1S/C15H14INO4/c16-17-14(15(19)20)9-10-1-5-12(6-2-10)21-13-7-3-11(18)4-8-13/h1-8,14,17-18H,9H2,(H,19,20)/t14-/m0/s1
InChIKeyVSWSDTLXDWESGZ-AWEZNQCLSA-N
XLogP3.12
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-hydroxyphenyl)-2-(iodoamino)propanoic acid;prop-2-enyl hydrogen carbonate
CID 174964607
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid
CID 91448194
2-(ethoxyamino)-3-(4-hydroxyphenyl)propanoic acid
CID 87113831
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 25021406
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(4-hydroxyphenyl)-2-(iodoamino)propanoate
CID 22827339
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid (CID 22833547) is (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid is O=C(O)[C@H](Cc1ccc(Oc2ccc(O)cc2)cc1)NI.
What is the InChIKey of (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid?
The InChIKey is VSWSDTLXDWESGZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14INO4/c16-17-14(15(19)20)9-10-1-5-12(6-2-10)21-13-7-3-11(18)4-8-13/h1-8,14,17-18H,9H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid?
(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid has a molecular weight of 399.18 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid is sourced from PubChem (CID 22833547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).