(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid

C17H12INO4 — CID 154723091

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(I)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12INO4/c18-11-5-3-4-10(8-11)9-14(17(22)23)19-15(20)12-6-1-2-7-13(12)16(19)21/h1-8,14H,9H2,(H,22,23)/t14-/m0/s1
InChIKeyHDRPEJOHFLFROL-AWEZNQCLSA-N
MW421.19 g/mol
LogP2.58
Rot. Bonds4

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid (PubChem CID 154723091) has the molecular formula C17H12INO4 and a molecular weight of 421.19 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
PubChem CID154723091
Molecular FormulaC17H12INO4
Molecular Weight421.19 g/mol
Exact Mass420.98
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1cccc(I)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H12INO4/c18-11-5-3-4-10(8-11)9-14(17(22)23)19-15(20)12-6-1-2-7-13(12)16(19)21/h1-8,14H,9H2,(H,22,23)/t14-/m0/s1
InChIKeyHDRPEJOHFLFROL-AWEZNQCLSA-N
XLogP2.58
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.19
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2S)-2-[18-[(1S)-1-carboxy-2-phenylethyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3-phenylpropanoic acid
CID 102360376
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
CID 67791576
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
(2R)-2-(4-nitro-1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 763401
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 11970104
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid (CID 154723091) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid is O=C(O)[C@H](Cc1cccc(I)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid?
The InChIKey is HDRPEJOHFLFROL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12INO4/c18-11-5-3-4-10(8-11)9-14(17(22)23)19-15(20)12-6-1-2-7-13(12)16(19)21/h1-8,14H,9H2,(H,22,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid has a molecular weight of 421.19 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid is sourced from PubChem (CID 154723091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).