ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate

C20H35N3O6S2 — CID 25129763

IUPACethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate
SMILESCCOC(=O)[C@@H](N[S@@](=O)C(C)(C)C)c1ccc([C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC)[nH]1
InChIInChI=1S/C20H35N3O6S2/c1-9-28-17(24)15(22-30(26)19(3,4)5)13-11-12-14(21-13)16(18(25)29-10-2)23-31(27)20(6,7)8/h11-12,15-16,21-23H,9-10H2,1-8H3/t15-,16-,30-,31-/m0/s1
InChIKeyXPQFWFHCMNWTFR-PFMZGNRASA-N
MW477.65 g/mol
LogP2.33
Rot. Bonds10

About ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate

ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate (PubChem CID 25129763) has the molecular formula C20H35N3O6S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate
PubChem CID25129763
Molecular FormulaC20H35N3O6S2
Molecular Weight477.65 g/mol
Exact Mass477.20
IUPAC Nameethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate
SMILESCCOC(=O)[C@@H](N[S@@](=O)C(C)(C)C)c1ccc([C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC)[nH]1
InChIInChI=1S/C20H35N3O6S2/c1-9-28-17(24)15(22-30(26)19(3,4)5)13-11-12-14(21-13)16(18(25)29-10-2)23-31(27)20(6,7)8/h11-12,15-16,21-23H,9-10H2,1-8H3/t15-,16-,30-,31-/m0/s1
InChIKeyXPQFWFHCMNWTFR-PFMZGNRASA-N
XLogP2.33
TPSA126.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate?
The IUPAC name of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate (CID 25129763) is ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate?
The canonical SMILES for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate is CCOC(=O)[C@@H](N[S@@](=O)C(C)(C)C)c1ccc([C@H](N[S@@](=O)C(C)(C)C)C(=O)OCC)[nH]1.
What is the InChIKey of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate?
The InChIKey is XPQFWFHCMNWTFR-PFMZGNRASA-N. The full InChI is InChI=1S/C20H35N3O6S2/c1-9-28-17(24)15(22-30(26)19(3,4)5)13-11-12-14(21-13)16(18(25)29-10-2)23-31(27)20(6,7)8/h11-12,15-16,21-23H,9-10H2,1-8H3/t15-,16-,30-,31-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate?
ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate has a molecular weight of 477.65 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(S)-tert-butylsulfinyl]amino]-2-[5-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-ethoxy-2-oxoethyl]-1H-pyrrol-2-yl]acetate is sourced from PubChem (CID 25129763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).