methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate

C11H14INO3 — CID 121006311

IUPACmethyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
SMILESCOC(=O)C(CO)NCc1ccc(I)cc1
InChIInChI=1S/C11H14INO3/c1-16-11(15)10(7-14)13-6-8-2-4-9(12)5-3-8/h2-5,10,13-14H,6-7H2,1H3
InChIKeyKWWBCTQCZCECIE-UHFFFAOYSA-N
MW335.14 g/mol
LogP0.91
Rot. Bonds5

About methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate

methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate (PubChem CID 121006311) has the molecular formula C11H14INO3 and a molecular weight of 335.14 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
PubChem CID121006311
Molecular FormulaC11H14INO3
Molecular Weight335.14 g/mol
Exact Mass335.00
IUPAC Namemethyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
SMILESCOC(=O)C(CO)NCc1ccc(I)cc1
InChIInChI=1S/C11H14INO3/c1-16-11(15)10(7-14)13-6-8-2-4-9(12)5-3-8/h2-5,10,13-14H,6-7H2,1H3
InChIKeyKWWBCTQCZCECIE-UHFFFAOYSA-N
XLogP0.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.14
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-hydroxypropanoate
CID 139239849
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
CID 91079167
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
CID 103491622
methyl 2-[(4-chlorophenyl)methylamino]-4-methylpentanoate
CID 43230599
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
methyl (2S)-2-[(4-fluorophenyl)methylamino]-3-(2-hydroxyethylsulfanyl)propanoate
CID 69297353
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate (CID 121006311) is methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate is COC(=O)C(CO)NCc1ccc(I)cc1.
What is the InChIKey of methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate?
The InChIKey is KWWBCTQCZCECIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14INO3/c1-16-11(15)10(7-14)13-6-8-2-4-9(12)5-3-8/h2-5,10,13-14H,6-7H2,1H3.
What are the key properties of methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate?
methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate has a molecular weight of 335.14 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate is sourced from PubChem (CID 121006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).