(2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid

C22H26N2O4S2 — CID 40851644

IUPAC(2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=O)CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S)C(=O)O
InChIInChI=1S/C22H26N2O4S2/c1-4-15(3)19(21(27)28)23-18(25)10-11-24-20(26)17(30-22(24)29)13-14(2)12-16-8-6-5-7-9-16/h5-9,12-13,15,19H,4,10-11H2,1-3H3,(H,23,25)(H,27,28)/b14-12+,17-13+/t15-,19-/m1/s1
InChIKeySKMDNRTXDZVRRV-ZZANYTRBSA-N
MW446.59 g/mol
LogP3.84
Rot. Bonds9

About (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid

(2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid (PubChem CID 40851644) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
PubChem CID40851644
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name(2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
SMILESCC[C@@H](C)[C@@H](NC(=O)CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S)C(=O)O
InChIInChI=1S/C22H26N2O4S2/c1-4-15(3)19(21(27)28)23-18(25)10-11-24-20(26)17(30-22(24)29)13-14(2)12-16-8-6-5-7-9-16/h5-9,12-13,15,19H,4,10-11H2,1-3H3,(H,23,25)(H,27,28)/b14-12+,17-13+/t15-,19-/m1/s1
InChIKeySKMDNRTXDZVRRV-ZZANYTRBSA-N
XLogP3.84
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]butanoic acid
CID 40851648
3-methyl-2-[3-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 4763091
(2R,3S)-3-methyl-2-[3-[(5E)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid
CID 7730159
2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-methylsulfanylbutanoic acid
CID 6388488
2-[3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]acetic acid
CID 6532074
2-[3-[(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-methylpentanoic acid
CID 6207508
3-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]propanoate
CID 7657565
2-[3-[(5Z)-5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 6996078
4-[3-[5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 2770713
ethyl 4-[3-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoate
CID 6509505
11-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]undecanoic acid
CID 6388479
2-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139186948

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
The IUPAC name of (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid (CID 40851644) is (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid.
What is the SMILES notation for (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
The canonical SMILES for (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid is CC[C@@H](C)[C@@H](NC(=O)CCN1C(=O)/C(=C\C(C)=C\c2ccccc2)SC1=S)C(=O)O.
What is the InChIKey of (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
The InChIKey is SKMDNRTXDZVRRV-ZZANYTRBSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-4-15(3)19(21(27)28)23-18(25)10-11-24-20(26)17(30-22(24)29)13-14(2)12-16-8-6-5-7-9-16/h5-9,12-13,15,19H,4,10-11H2,1-3H3,(H,23,25)(H,27,28)/b14-12+,17-13+/t15-,19-/m1/s1.
What are the key properties of (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid?
(2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid has a molecular weight of 446.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methyl-2-[3-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]pentanoic acid is sourced from PubChem (CID 40851644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).