[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate

C15H20INO3 — CID 142531432

IUPAC[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
SMILESCC(C)C(=O)Nc1ccc(COC(=O)[C@H](C)CI)cc1
InChIInChI=1S/C15H20INO3/c1-10(2)14(18)17-13-6-4-12(5-7-13)9-20-15(19)11(3)8-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyPGFVFLAZRRZATB-LLVKDONJSA-N
MW389.23 g/mol
LogP3.40
Rot. Bonds6

About [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate

[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate (PubChem CID 142531432) has the molecular formula C15H20INO3 and a molecular weight of 389.23 g/mol. Its IUPAC name is [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate.

Molecular Properties

Compound Name[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
PubChem CID142531432
Molecular FormulaC15H20INO3
Molecular Weight389.23 g/mol
Exact Mass389.05
IUPAC Name[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate
SMILESCC(C)C(=O)Nc1ccc(COC(=O)[C@H](C)CI)cc1
InChIInChI=1S/C15H20INO3/c1-10(2)14(18)17-13-6-4-12(5-7-13)9-20-15(19)11(3)8-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyPGFVFLAZRRZATB-LLVKDONJSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.23
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate?
The IUPAC name of [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate (CID 142531432) is [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate.
What is the SMILES notation for [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate?
The canonical SMILES for [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate is CC(C)C(=O)Nc1ccc(COC(=O)[C@H](C)CI)cc1.
What is the InChIKey of [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate?
The InChIKey is PGFVFLAZRRZATB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20INO3/c1-10(2)14(18)17-13-6-4-12(5-7-13)9-20-15(19)11(3)8-16/h4-7,10-11H,8-9H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate?
[4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate has a molecular weight of 389.23 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropanoylamino)phenyl]methyl (2S)-3-iodo-2-methylpropanoate is sourced from PubChem (CID 142531432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).