(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid

C17H13NO4 — CID 762962

IUPAC(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20)/t14-/m0/s1
InChIKeyVXNFNYYAZGURGL-AWEZNQCLSA-N
MW295.29 g/mol
LogP2.50
Rot. Bonds4

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

(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (PubChem CID 762962) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
PubChem CID762962
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20)/t14-/m0/s1
InChIKeyVXNFNYYAZGURGL-AWEZNQCLSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoic acid
CID 3121010
(3R)-3-(1,3-dioxoisoindol-2-yl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 7332926
2-[(1S)-1-phenylpropyl]isoindole-1,3-dione
CID 174517685
3-(1,3-dioxoisoindol-2-yl)-3-(2-methylphenyl)propanoic acid
CID 50877545
2-chloroethyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 25419800
2-[(1R)-3-amino-1-phenylpropyl]isoindole-1,3-dione
CID 70370419
cyclohexyl (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 1330031
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
ethyl 3-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoate
CID 46253541
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-phenylpropanoic acid
CID 22022330
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 53215949
[4-[1-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropyl]phenyl]methyl-triphenylphosphanium
CID 23315134

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The IUPAC name of (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid (CID 762962) is (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The canonical SMILES for (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is O=C(O)C[C@@H](c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
The InChIKey is VXNFNYYAZGURGL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13NO4/c19-15(20)10-14(11-6-2-1-3-7-11)18-16(21)12-8-4-5-9-13(12)17(18)22/h1-9,14H,10H2,(H,19,20)/t14-/m0/s1.
What are the key properties of (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid?
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid has a molecular weight of 295.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 762962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).