iodo (2S)-2-acetamido-3,3-diphenylpropanoate

C17H16INO3 — CID 71157031

IUPACiodo (2S)-2-acetamido-3,3-diphenylpropanoate
SMILESCC(=O)N[C@H](C(=O)OI)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16INO3/c1-12(20)19-16(17(21)22-18)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-16H,1H3,(H,19,20)/t16-/m0/s1
InChIKeyXKUDAOVPGFMGCS-INIZCTEOSA-N
MW409.22 g/mol
LogP3.22
Rot. Bonds5

About iodo (2S)-2-acetamido-3,3-diphenylpropanoate

iodo (2S)-2-acetamido-3,3-diphenylpropanoate (PubChem CID 71157031) has the molecular formula C17H16INO3 and a molecular weight of 409.22 g/mol. Its IUPAC name is iodo (2S)-2-acetamido-3,3-diphenylpropanoate.

Molecular Properties

Compound Nameiodo (2S)-2-acetamido-3,3-diphenylpropanoate
PubChem CID71157031
Molecular FormulaC17H16INO3
Molecular Weight409.22 g/mol
Exact Mass409.02
IUPAC Nameiodo (2S)-2-acetamido-3,3-diphenylpropanoate
SMILESCC(=O)N[C@H](C(=O)OI)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H16INO3/c1-12(20)19-16(17(21)22-18)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-16H,1H3,(H,19,20)/t16-/m0/s1
InChIKeyXKUDAOVPGFMGCS-INIZCTEOSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.22
LogP ≤ 53.22
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

methyl (2S,3R)-2-acetamido-3-(4-chlorophenyl)-3-phenylpropanoate
CID 162402185
methyl (2S,3R)-2-acetamido-3-(3,5-dimethylphenyl)-3-phenylpropanoate
CID 162402186
2-acetamido-3-phenylbutanoic acid
CID 14036079
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
N-[(1S)-2,2-difluoro-1-phenylethyl]acetamide
CID 129415662
methyl 2-acetamido-4-ethyl-3-phenylhexanoate
CID 85321757
(1-acetamido-2-methoxy-2-oxoethyl)-triphenylphosphanium
CID 11202417
N-[(1R)-3-methyl-2-oxo-1-phenylbutyl]acetamide
CID 59237081
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
2-acetamido-2-phenylethanethioic S-acid
CID 54058419

Frequently Asked Questions

What is the IUPAC name of iodo (2S)-2-acetamido-3,3-diphenylpropanoate?
The IUPAC name of iodo (2S)-2-acetamido-3,3-diphenylpropanoate (CID 71157031) is iodo (2S)-2-acetamido-3,3-diphenylpropanoate.
What is the SMILES notation for iodo (2S)-2-acetamido-3,3-diphenylpropanoate?
The canonical SMILES for iodo (2S)-2-acetamido-3,3-diphenylpropanoate is CC(=O)N[C@H](C(=O)OI)C(c1ccccc1)c1ccccc1.
What is the InChIKey of iodo (2S)-2-acetamido-3,3-diphenylpropanoate?
The InChIKey is XKUDAOVPGFMGCS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16INO3/c1-12(20)19-16(17(21)22-18)15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,15-16H,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of iodo (2S)-2-acetamido-3,3-diphenylpropanoate?
iodo (2S)-2-acetamido-3,3-diphenylpropanoate has a molecular weight of 409.22 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (2S)-2-acetamido-3,3-diphenylpropanoate is sourced from PubChem (CID 71157031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).