methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride

C11H15ClINO2 — CID 86757400

IUPACmethyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)[C@H](C)c1ccc(I)cc1.Cl
InChIInChI=1S/C11H14INO2.ClH/c1-7(10(13)11(14)15-2)8-3-5-9(12)6-4-8;/h3-7,10H,13H2,1-2H3;1H/t7-,10+;/m1./s1
InChIKeyILOAWXNBMAJHPF-QJVKKXMWSA-N
MW355.60 g/mol
LogP2.32
Rot. Bonds3

About methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride

methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride (PubChem CID 86757400) has the molecular formula C11H15ClINO2 and a molecular weight of 355.60 g/mol. Its IUPAC name is methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride
PubChem CID86757400
Molecular FormulaC11H15ClINO2
Molecular Weight355.60 g/mol
Exact Mass354.98
IUPAC Namemethyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)[C@H](C)c1ccc(I)cc1.Cl
InChIInChI=1S/C11H14INO2.ClH/c1-7(10(13)11(14)15-2)8-3-5-9(12)6-4-8;/h3-7,10H,13H2,1-2H3;1H/t7-,10+;/m1./s1
InChIKeyILOAWXNBMAJHPF-QJVKKXMWSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.60
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(4-hydroxyphenyl)butanoate
CID 83909294
methyl 2-amino-3-[4-(trifluoromethyl)phenyl]butanoate
CID 90894430
methyl 3-(4-iodophenoxy)-2-methylpropanoate
CID 43538009
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
CID 170905939
2-amino-2-(4-iodophenyl)acetic acid;hydrochloride
CID 67151724
(1R)-1-(4-iodophenyl)ethanamine
CID 15930770
dimethyl 2-[1-(4-methylphenyl)ethyl]propanedioate
CID 141073428
2-(4-iodophenyl)propan-1-ol
CID 118041609
tert-butyl (2S)-2-amino-3-(4-methylphenyl)butanoate
CID 138660183
methyl (2R,3S)-2,3-diamino-3-(4-methoxyphenyl)propanoate
CID 135055623
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
methyl 2-hydroxy-3-(4-methylphenyl)butanoate
CID 66289000

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride?
The IUPAC name of methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride (CID 86757400) is methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride.
What is the SMILES notation for methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride?
The canonical SMILES for methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride is COC(=O)[C@@H](N)[C@H](C)c1ccc(I)cc1.Cl.
What is the InChIKey of methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride?
The InChIKey is ILOAWXNBMAJHPF-QJVKKXMWSA-N. The full InChI is InChI=1S/C11H14INO2.ClH/c1-7(10(13)11(14)15-2)8-3-5-9(12)6-4-8;/h3-7,10H,13H2,1-2H3;1H/t7-,10+;/m1./s1.
What are the key properties of methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride?
methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride has a molecular weight of 355.60 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-amino-3-(4-iodophenyl)butanoate;hydrochloride is sourced from PubChem (CID 86757400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).