[(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate

C26H33N3O5S2 — CID 68622984

IUPAC[(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate
SMILESC=Cc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)N[C@@H](CCOC(=O)[C@@H](N)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C26H33N3O5S2/c1-4-19-10-12-21(13-11-19)36(32,33)29-15-17-35-25(29)24(30)28-22(20-8-6-5-7-9-20)14-16-34-26(31)23(27)18(2)3/h4-13,18,22-23,25H,1,14-17,27H2,2-3H3,(H,28,30)/t22-,23-,25-/m0/s1
InChIKeyXHGUDIOFGVWQPK-LSQMVHIFSA-N
MW531.70 g/mol
LogP3.17
Rot. Bonds11

About [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate

[(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate (PubChem CID 68622984) has the molecular formula C26H33N3O5S2 and a molecular weight of 531.70 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate
PubChem CID68622984
Molecular FormulaC26H33N3O5S2
Molecular Weight531.70 g/mol
Exact Mass531.19
IUPAC Name[(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate
SMILESC=Cc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)N[C@@H](CCOC(=O)[C@@H](N)C(C)C)c2ccccc2)cc1
InChIInChI=1S/C26H33N3O5S2/c1-4-19-10-12-21(13-11-19)36(32,33)29-15-17-35-25(29)24(30)28-22(20-8-6-5-7-9-20)14-16-34-26(31)23(27)18(2)3/h4-13,18,22-23,25H,1,14-17,27H2,2-3H3,(H,28,30)/t22-,23-,25-/m0/s1
InChIKeyXHGUDIOFGVWQPK-LSQMVHIFSA-N
XLogP3.17
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.70
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate?
The IUPAC name of [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate (CID 68622984) is [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate is C=Cc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)N[C@@H](CCOC(=O)[C@@H](N)C(C)C)c2ccccc2)cc1.
What is the InChIKey of [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate?
The InChIKey is XHGUDIOFGVWQPK-LSQMVHIFSA-N. The full InChI is InChI=1S/C26H33N3O5S2/c1-4-19-10-12-21(13-11-19)36(32,33)29-15-17-35-25(29)24(30)28-22(20-8-6-5-7-9-20)14-16-34-26(31)23(27)18(2)3/h4-13,18,22-23,25H,1,14-17,27H2,2-3H3,(H,28,30)/t22-,23-,25-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate?
[(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate has a molecular weight of 531.70 g/mol, XLogP of 3.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-3-(4-ethenylphenyl)sulfonyl-1,3-thiazolidine-2-carbonyl]amino]-3-phenylpropyl] (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 68622984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).