(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid

C18H15NO4 — CID 154722861

IUPAC(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-11-6-8-12(9-7-11)10-15(18(22)23)19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyBYRVVZZPJGBKNP-HNNXBMFYSA-N
MW309.32 g/mol
LogP2.29
Rot. Bonds4

About (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid

(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid (PubChem CID 154722861) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
PubChem CID154722861
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO4/c1-11-6-8-12(9-7-11)10-15(18(22)23)19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyBYRVVZZPJGBKNP-HNNXBMFYSA-N
XLogP2.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.29
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

2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)-3-(4-methylphenyl)propanoic acid
CID 135273333
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonyl-3-phenylpropanamide
CID 24802467
(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
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)-3-phenylpropanamide
CID 2791502
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid (CID 154722861) is (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid is Cc1ccc(C[C@@H](C(=O)O)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid?
The InChIKey is BYRVVZZPJGBKNP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15NO4/c1-11-6-8-12(9-7-11)10-15(18(22)23)19-16(20)13-4-2-3-5-14(13)17(19)21/h2-9,15H,10H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid?
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.29, 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-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 154722861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).