methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate

C12H15I2NO3 — CID 171251635

IUPACmethyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H15I2NO3/c1-12(2,11(17)18-3)10(15)6-4-7(13)9(16)8(14)5-6/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyPWZHEFWRIDPINV-JTQLQIEISA-N
MW475.06 g/mol
LogP2.80
Rot. Bonds3

About methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate

methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate (PubChem CID 171251635) has the molecular formula C12H15I2NO3 and a molecular weight of 475.06 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
PubChem CID171251635
Molecular FormulaC12H15I2NO3
Molecular Weight475.06 g/mol
Exact Mass474.91
IUPAC Namemethyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)[C@@H](N)c1cc(I)c(O)c(I)c1
InChIInChI=1S/C12H15I2NO3/c1-12(2,11(17)18-3)10(15)6-4-7(13)9(16)8(14)5-6/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1
InChIKeyPWZHEFWRIDPINV-JTQLQIEISA-N
XLogP2.80
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.06
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3R)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171244903
methyl (3R)-3-amino-3-(4-hydroxy-3,5-dimethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171239472
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
4-[(1S)-1-amino-2,2-dimethylpropyl]-2,6-diiodophenol;hydrochloride
CID 171244914
methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (2R)-2-amino-2-(4-hydroxy-3,5-diiodophenyl)acetate;hydrochloride
CID 171235485
methyl 3-amino-3-(3,4-dimethoxyphenyl)-2,2-dimethylpropanoate
CID 116940265
methyl 3-amino-3-(3,4-difluorophenyl)-2,2-dimethylpropanoate
CID 116940287
5-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]-2-hydroxybenzoic acid
CID 171243556
methyl (3R)-3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-2,2-dimethylpropanoate
CID 171239059
methyl (3R)-3-amino-3-(5-bromo-3-pyridinyl)-2,2-dimethylpropanoate
CID 171239044
methyl (3R)-3-amino-3-(3-fluorophenyl)-2,2-dimethylpropanoate
CID 171239221

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate (CID 171251635) is methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)[C@@H](N)c1cc(I)c(O)c(I)c1.
What is the InChIKey of methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate?
The InChIKey is PWZHEFWRIDPINV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15I2NO3/c1-12(2,11(17)18-3)10(15)6-4-7(13)9(16)8(14)5-6/h4-5,10,16H,15H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate?
methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate has a molecular weight of 475.06 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4-hydroxy-3,5-diiodophenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 171251635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).