methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate

C10H11ClINO2 — CID 91079167

IUPACmethyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(I)cc1)NCl
InChIInChI=1S/C10H11ClINO2/c1-15-10(14)9(13-11)6-7-2-4-8(12)5-3-7/h2-5,9,13H,6H2,1H3/t9-/m0/s1
InChIKeyIFPLPFGYWVIMGP-VIFPVBQESA-N
MW339.56 g/mol
LogP2.12
Rot. Bonds4

About methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate

methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate (PubChem CID 91079167) has the molecular formula C10H11ClINO2 and a molecular weight of 339.56 g/mol. Its IUPAC name is methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
PubChem CID91079167
Molecular FormulaC10H11ClINO2
Molecular Weight339.56 g/mol
Exact Mass338.95
IUPAC Namemethyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(I)cc1)NCl
InChIInChI=1S/C10H11ClINO2/c1-15-10(14)9(13-11)6-7-2-4-8(12)5-3-7/h2-5,9,13H,6H2,1H3/t9-/m0/s1
InChIKeyIFPLPFGYWVIMGP-VIFPVBQESA-N
XLogP2.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.56
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
methyl (2S)-2-(carbamoylamino)-3-(4-iodophenyl)propanoate
CID 69344480
methyl (2S)-2-(ethoxycarbonylamino)-3-(4-iodophenyl)propanoate
CID 86276354
methyl (2R)-3-(4-iodophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 162568507
[(2S)-3-(4-iodophenyl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 10569268
methyl 3-hydroxy-2-[(4-iodophenyl)methylamino]propanoate
CID 121006311
methyl 2-[(4-iodophenyl)methyl]-4-oxopentanoate
CID 58560555
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
(2S)-2-(hydroxyamino)-3-(4-iodophenyl)propanoic acid
CID 54355080
methyl (2R)-3-(4-methoxyphenyl)-2-(methylamino)propanoate
CID 10889521
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl 2-chloro-3-[(4-iodophenyl)methylamino]propanoate
CID 103491622

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate (CID 91079167) is methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate is COC(=O)[C@H](Cc1ccc(I)cc1)NCl.
What is the InChIKey of methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate?
The InChIKey is IFPLPFGYWVIMGP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11ClINO2/c1-15-10(14)9(13-11)6-7-2-4-8(12)5-3-7/h2-5,9,13H,6H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate?
methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate has a molecular weight of 339.56 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(chloroamino)-3-(4-iodophenyl)propanoate is sourced from PubChem (CID 91079167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).