methyl (2S)-2-amino-3-(2-iodophenyl)propanoate

C10H12INO2 — CID 20706036

IUPACmethyl (2S)-2-amino-3-(2-iodophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccccc1I
InChIInChI=1S/C10H12INO2/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyCNFGADUGLUGHKQ-VIFPVBQESA-N
MW305.12 g/mol
LogP1.33
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-iodophenyl)propanoate

methyl (2S)-2-amino-3-(2-iodophenyl)propanoate (PubChem CID 20706036) has the molecular formula C10H12INO2 and a molecular weight of 305.12 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-iodophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-iodophenyl)propanoate
PubChem CID20706036
Molecular FormulaC10H12INO2
Molecular Weight305.12 g/mol
Exact Mass304.99
IUPAC Namemethyl (2S)-2-amino-3-(2-iodophenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccccc1I
InChIInChI=1S/C10H12INO2/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5,9H,6,12H2,1H3/t9-/m0/s1
InChIKeyCNFGADUGLUGHKQ-VIFPVBQESA-N
XLogP1.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 51.33
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 (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl 3-(2-iodophenyl)-2-phenylpropanoate
CID 10737594
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl (2S)-2-amino-3-[2-(difluoromethyl)phenyl]propanoate
CID 171238597
methyl (2R)-2-amino-3-[2-(cyclopropylmethyl)phenyl]propanoate
CID 143152114
3-(2-iodophenyl)-2-methoxypropanoic acid
CID 70425557
2-[(2-iodophenyl)methyl]propanedioic acid
CID 101269560
methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-iodophenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2-iodophenyl)propanoate (CID 20706036) is methyl (2S)-2-amino-3-(2-iodophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-iodophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2-iodophenyl)propanoate is COC(=O)[C@@H](N)Cc1ccccc1I.
What is the InChIKey of methyl (2S)-2-amino-3-(2-iodophenyl)propanoate?
The InChIKey is CNFGADUGLUGHKQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12INO2/c1-14-10(13)9(12)6-7-4-2-3-5-8(7)11/h2-5,9H,6,12H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2-iodophenyl)propanoate?
methyl (2S)-2-amino-3-(2-iodophenyl)propanoate has a molecular weight of 305.12 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-iodophenyl)propanoate is sourced from PubChem (CID 20706036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).