(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid

C13H9Cl2NO4 — CID 67791576

IUPAC(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C13H9Cl2NO4/c14-9-10(15)12(18)16(11(9)17)8(13(19)20)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)/t8-/m0/s1
InChIKeyXEIURXNCQKWGQI-QMMMGPOBSA-N
MW314.12 g/mol
LogP1.74
Rot. Bonds4

About (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid

(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid (PubChem CID 67791576) has the molecular formula C13H9Cl2NO4 and a molecular weight of 314.12 g/mol. Its IUPAC name is (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
PubChem CID67791576
Molecular FormulaC13H9Cl2NO4
Molecular Weight314.12 g/mol
Exact Mass312.99
IUPAC Name(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)N1C(=O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C13H9Cl2NO4/c14-9-10(15)12(18)16(11(9)17)8(13(19)20)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)/t8-/m0/s1
InChIKeyXEIURXNCQKWGQI-QMMMGPOBSA-N
XLogP1.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.12
LogP ≤ 51.74
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

(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
3-phenyl-2-(4,5,6,7-tetraiodo-1,3-dioxoisoindol-2-yl)propanoic acid
CID 12988107
(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-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
2-(3,5-dioxothiomorpholin-4-yl)-3-phenylpropanoic acid
CID 104570352
(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-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881
(2R)-N-(3,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1189000

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid (CID 67791576) is (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)N1C(=O)C(Cl)=C(Cl)C1=O.
What is the InChIKey of (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid?
The InChIKey is XEIURXNCQKWGQI-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H9Cl2NO4/c14-9-10(15)12(18)16(11(9)17)8(13(19)20)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid?
(2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid has a molecular weight of 314.12 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichloro-2,5-dioxopyrrol-1-yl)-3-phenylpropanoic acid is sourced from PubChem (CID 67791576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).