(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid

C10H12INO3 — CID 59075719

IUPAC(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C10H12INO3/c1-12-8(10(14)15)5-6-2-3-9(13)7(11)4-6/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyPADMBYHCEGCPJU-QMMMGPOBSA-N
MW321.11 g/mol
LogP1.21
Rot. Bonds4

About (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid

(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid (PubChem CID 59075719) has the molecular formula C10H12INO3 and a molecular weight of 321.11 g/mol. Its IUPAC name is (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
PubChem CID59075719
Molecular FormulaC10H12INO3
Molecular Weight321.11 g/mol
Exact Mass320.99
IUPAC Name(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIInChI=1S/C10H12INO3/c1-12-8(10(14)15)5-6-2-3-9(13)7(11)4-6/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyPADMBYHCEGCPJU-QMMMGPOBSA-N
XLogP1.21
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxy-3-iodophenyl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 54553136
(2S)-3-(4-hydroxy-3-methylphenyl)-2-(methylamino)propanoic acid
CID 57173897
3-(4-hydroxy-3-iodophenyl)-2-(methoxycarbonylamino)propanoic acid
CID 22084039
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2S)-3-(3,4-dihydroxyphenyl)-2-[2-(methylamino)propanoylamino]propanoic acid
CID 62638802
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-(methylamino)-3-(3-phenylphenyl)propanoic acid
CID 59021845
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
(2S)-3-(4-bromophenyl)-2-(methylamino)propanoic acid;sulfane
CID 160604055
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
3-(4-bromophenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 167716194
methyl (2S)-3-(4-hydroxy-3-iodophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10695066

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid (CID 59075719) is (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(O)c(I)c1)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid?
The InChIKey is PADMBYHCEGCPJU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H12INO3/c1-12-8(10(14)15)5-6-2-3-9(13)7(11)4-6/h2-4,8,12-13H,5H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid?
(2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid has a molecular weight of 321.11 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxy-3-iodophenyl)-2-(methylamino)propanoic acid is sourced from PubChem (CID 59075719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).