(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid

C16H15I2NO3 — CID 71395160

IUPAC(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
SMILESN[C@@H](Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O
InChIInChI=1S/C16H15I2NO3/c17-12-6-11(8-14(19)16(20)21)7-13(18)15(12)22-9-10-4-2-1-3-5-10/h1-7,14H,8-9,19H2,(H,20,21)/t14-/m0/s1
InChIKeyNCBIOIFTGGTKPS-AWEZNQCLSA-N
MW523.11 g/mol
LogP3.43
Rot. Bonds6

About (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid

(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid (PubChem CID 71395160) has the molecular formula C16H15I2NO3 and a molecular weight of 523.11 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
PubChem CID71395160
Molecular FormulaC16H15I2NO3
Molecular Weight523.11 g/mol
Exact Mass522.91
IUPAC Name(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid
SMILESN[C@@H](Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O
InChIInChI=1S/C16H15I2NO3/c17-12-6-11(8-14(19)16(20)21)7-13(18)15(12)22-9-10-4-2-1-3-5-10/h1-7,14H,8-9,19H2,(H,20,21)/t14-/m0/s1
InChIKeyNCBIOIFTGGTKPS-AWEZNQCLSA-N
XLogP3.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.11
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]-3,5-diiodophenyl]propanoic acid
CID 22035602
2-amino-3-[4-(3-bromopropoxy)-3,5-diiodophenyl]propanoic acid
CID 10152954
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
4-[(2S)-2-amino-2-carboxyethyl]-2,6-diiodophenolate
CID 102445950
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912
(2S)-2-amino-3-phenylpropanoic acid;dihydroxy(oxo)phosphanium
CID 159490168
CID 70476310
CID 70476310

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid (CID 71395160) is (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid is N[C@@H](Cc1cc(I)c(OCc2ccccc2)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid?
The InChIKey is NCBIOIFTGGTKPS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H15I2NO3/c17-12-6-11(8-14(19)16(20)21)7-13(18)15(12)22-9-10-4-2-1-3-5-10/h1-7,14H,8-9,19H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid?
(2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid has a molecular weight of 523.11 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,5-diiodo-4-phenylmethoxyphenyl)propanoic acid is sourced from PubChem (CID 71395160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).