(2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide

C9H8ClI2NO — CID 175698892

IUPAC(2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide
SMILESO=C(I)[C@H](Cc1ccc(Cl)cc1)NI
InChIInChI=1S/C9H8ClI2NO/c10-7-3-1-6(2-4-7)5-8(13-12)9(11)14/h1-4,8,13H,5H2/t8-/m0/s1
InChIKeyQDFZNRJREWLMJK-QMMMGPOBSA-N
MW435.43 g/mol
LogP3.15
Rot. Bonds4

About (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide

(2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide (PubChem CID 175698892) has the molecular formula C9H8ClI2NO and a molecular weight of 435.43 g/mol. Its IUPAC name is (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide.

Molecular Properties

Compound Name(2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide
PubChem CID175698892
Molecular FormulaC9H8ClI2NO
Molecular Weight435.43 g/mol
Exact Mass434.84
IUPAC Name(2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide
SMILESO=C(I)[C@H](Cc1ccc(Cl)cc1)NI
InChIInChI=1S/C9H8ClI2NO/c10-7-3-1-6(2-4-7)5-8(13-12)9(11)14/h1-4,8,13H,5H2/t8-/m0/s1
InChIKeyQDFZNRJREWLMJK-QMMMGPOBSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-(4-chlorophenyl)-2-(methylamino)propanoyl iodide
CID 143607004
methyl (2R)-2-(chloroamino)-3-(4-chlorophenyl)propanoate
CID 89299505
N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]acetamide
CID 22111327
4-(4-chlorophenyl)-3-(propan-2-ylamino)butan-2-one
CID 59295770
(2R)-3-(4-chlorophenyl)-2-iodopropanamide
CID 138478190
2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
CID 59385300
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
methyl 3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoate
CID 58866289
2-(4-chlorophenyl)acetyl iodide
CID 89264950
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
methyl 4-(4-chlorophenyl)-3-methyl-2-oxobutanoate
CID 123596283
(3R)-4-(4-chlorophenyl)-3-hydroxy-1,1-diiodobutan-2-one
CID 166922003

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide?
The IUPAC name of (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide (CID 175698892) is (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide.
What is the SMILES notation for (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide?
The canonical SMILES for (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide is O=C(I)[C@H](Cc1ccc(Cl)cc1)NI.
What is the InChIKey of (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide?
The InChIKey is QDFZNRJREWLMJK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8ClI2NO/c10-7-3-1-6(2-4-7)5-8(13-12)9(11)14/h1-4,8,13H,5H2/t8-/m0/s1.
What are the key properties of (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide?
(2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide has a molecular weight of 435.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-chlorophenyl)-2-(iodoamino)propanoyl iodide is sourced from PubChem (CID 175698892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).