[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate

C16H14INO3 — CID 2509622

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
SMILESC[C@H](OC(=O)c1ccccc1I)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14INO3/c1-11(15(19)18-12-7-3-2-4-8-12)21-16(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H,18,19)/t11-/m0/s1
InChIKeyZIGRYYOYVUXGKT-NSHDSACASA-N
MW395.20 g/mol
LogP3.48
Rot. Bonds4

About [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate (PubChem CID 2509622) has the molecular formula C16H14INO3 and a molecular weight of 395.20 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
PubChem CID2509622
Molecular FormulaC16H14INO3
Molecular Weight395.20 g/mol
Exact Mass395.00
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate
SMILESC[C@H](OC(=O)c1ccccc1I)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14INO3/c1-11(15(19)18-12-7-3-2-4-8-12)21-16(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H,18,19)/t11-/m0/s1
InChIKeyZIGRYYOYVUXGKT-NSHDSACASA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.48
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

[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-iodobenzoate
CID 46812053
[(2S)-1-anilino-1-oxopropan-2-yl] 2-phenoxybenzoate
CID 2498436
[(2R)-1-anilino-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 41013414
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484464
[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 2509588
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 3463336
[(2S)-1-anilino-1-oxopropan-2-yl] acetate
CID 7000051
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916388
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7865529
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(2-phenoxyethoxy)benzoate
CID 8921710

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate (CID 2509622) is [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate is C[C@H](OC(=O)c1ccccc1I)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate?
The InChIKey is ZIGRYYOYVUXGKT-NSHDSACASA-N. The full InChI is InChI=1S/C16H14INO3/c1-11(15(19)18-12-7-3-2-4-8-12)21-16(20)13-9-5-6-10-14(13)17/h2-11H,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate has a molecular weight of 395.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 2-iodobenzoate is sourced from PubChem (CID 2509622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).