(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid

C20H20N2O8S2 — CID 15172431

IUPAC(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)n1c(=O)c2cc3c(=O)n([C@@H](CCSC)C(=O)O)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8S2/c1-31-5-3-13(19(27)28)21-15(23)9-7-11-12(8-10(9)16(21)24)18(26)22(17(11)25)14(20(29)30)4-6-32-2/h7-8,13-14H,3-6H2,1-2H3,(H,27,28)(H,29,30)/t13-,14-/m0/s1
InChIKeyTZKZODNPRCYAKP-KBPBESRZSA-N
MW480.52 g/mol
LogP0.67
Rot. Bonds10

About (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid

(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid (PubChem CID 15172431) has the molecular formula C20H20N2O8S2 and a molecular weight of 480.52 g/mol. Its IUPAC name is (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid
PubChem CID15172431
Molecular FormulaC20H20N2O8S2
Molecular Weight480.52 g/mol
Exact Mass480.07
IUPAC Name(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)n1c(=O)c2cc3c(=O)n([C@@H](CCSC)C(=O)O)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8S2/c1-31-5-3-13(19(27)28)21-15(23)9-7-11-12(8-10(9)16(21)24)18(26)22(17(11)25)14(20(29)30)4-6-32-2/h7-8,13-14H,3-6H2,1-2H3,(H,27,28)(H,29,30)/t13-,14-/m0/s1
InChIKeyTZKZODNPRCYAKP-KBPBESRZSA-N
XLogP0.67
TPSA152.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

2-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylsulfanylbutanoic acid
CID 64837422
2-(5-bromo-1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoic acid
CID 43345950
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(3S)-2-[2-[(2S)-1-carboxy-2-methylbutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-3-methylpentanoic acid
CID 122368381
(2R)-2-[(3aS,6aS)-2,5-dioxo-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazol-4-yl]-4-methylsulfanylbutanoic acid
CID 7282409
2-hydroxy-4-methylsulfanylbutanoic acid;bis(nickel(2+))
CID 46207063
(2S)-4-methylsulfanyl-2-(4-sulfanylidene-1,3,5-triazinan-1-yl)butanoic acid
CID 7020576
2-[11-(1-carboxypentyl)-4,6,10,12-tetraoxo-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-dien-5-yl]hexanoic acid
CID 68620304
(2S)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168695770
(2R)-2-[(1R,2R,6S,7S,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-4-methylsulfanylbutanoic acid
CID 124867686
2-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methylsulfanylbutanoic acid
CID 168500023
(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-methylsulfanyl-N-propan-2-ylbutanamide
CID 125430947

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid (CID 15172431) is (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)n1c(=O)c2cc3c(=O)n([C@@H](CCSC)C(=O)O)c(=O)c3cc2c1=O.
What is the InChIKey of (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid?
The InChIKey is TZKZODNPRCYAKP-KBPBESRZSA-N. The full InChI is InChI=1S/C20H20N2O8S2/c1-31-5-3-13(19(27)28)21-15(23)9-7-11-12(8-10(9)16(21)24)18(26)22(17(11)25)14(20(29)30)4-6-32-2/h7-8,13-14H,3-6H2,1-2H3,(H,27,28)(H,29,30)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid?
(2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid has a molecular weight of 480.52 g/mol, XLogP of 0.67, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(1S)-1-carboxy-3-methylsulfanylpropyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 15172431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).