(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid

C22H16N2O8S2 — CID 11970104

IUPAC(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)[C@H](CSSC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O8S2/c25-17-11-5-1-2-6-12(11)18(26)23(17)15(21(29)30)9-33-34-10-16(22(31)32)24-19(27)13-7-3-4-8-14(13)20(24)28/h1-8,15-16H,9-10H2,(H,29,30)(H,31,32)/t15-,16-/m0/s1
InChIKeyGUQBSPYSVBNDBP-HOTGVXAUSA-N
MW500.51 g/mol
LogP1.87
Rot. Bonds9

About (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid

(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 11970104) has the molecular formula C22H16N2O8S2 and a molecular weight of 500.51 g/mol. Its IUPAC name is (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID11970104
Molecular FormulaC22H16N2O8S2
Molecular Weight500.51 g/mol
Exact Mass500.03
IUPAC Name(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)[C@H](CSSC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H16N2O8S2/c25-17-11-5-1-2-6-12(11)18(26)23(17)15(21(29)30)9-33-34-10-16(22(31)32)24-19(27)13-7-3-4-8-14(13)20(24)28/h1-8,15-16H,9-10H2,(H,29,30)(H,31,32)/t15-,16-/m0/s1
InChIKeyGUQBSPYSVBNDBP-HOTGVXAUSA-N
XLogP1.87
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815
2-(1,3-dioxoisoindol-2-yl)-5-phenylpent-4-ynoic acid
CID 10990785
2,2,3,3-tetradeuterio-4-(1,3-dioxoisoindol-2-yl)pentanedioic acid
CID 87103523
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)propanoic acid
CID 154722861
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-diphenylphosphorylpropanoic acid
CID 22829099
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
2-[(1S)-1-carboxy-2-methylsulfanylethyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2376055
2-[(2S)-3-hydroxy-1-oxo-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 11140972
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-(2-formylphenyl)propanoic acid
CID 101249353
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(3-iodophenyl)propanoic acid
CID 154723091

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid (CID 11970104) is (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)[C@H](CSSC[C@@H](C(=O)O)N1C(=O)c2ccccc2C1=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is GUQBSPYSVBNDBP-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H16N2O8S2/c25-17-11-5-1-2-6-12(11)18(26)23(17)15(21(29)30)9-33-34-10-16(22(31)32)24-19(27)13-7-3-4-8-14(13)20(24)28/h1-8,15-16H,9-10H2,(H,29,30)(H,31,32)/t15-,16-/m0/s1.
What are the key properties of (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid?
(2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 500.51 g/mol, XLogP of 1.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[(2R)-2-carboxy-2-(1,3-dioxoisoindol-2-yl)ethyl]disulfanyl]-2-(1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 11970104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).