benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate

C33H27NO7S — CID 58130377

IUPACbenzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C33H27NO7S/c35-31-26-18-10-11-19-28(26)42(38,39)29(30(31)25-16-8-3-9-17-25)22-41-33(37)34-27(20-23-12-4-1-5-13-23)32(36)40-21-24-14-6-2-7-15-24/h1-19,27H,20-22H2,(H,34,37)/t27-/m0/s1
InChIKeyPWGJFTQLOGSWAD-MHZLTWQESA-N
MW581.65 g/mol
LogP5.15
Rot. Bonds9

About benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate

benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate (PubChem CID 58130377) has the molecular formula C33H27NO7S and a molecular weight of 581.65 g/mol. Its IUPAC name is benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate
PubChem CID58130377
Molecular FormulaC33H27NO7S
Molecular Weight581.65 g/mol
Exact Mass581.15
IUPAC Namebenzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C33H27NO7S/c35-31-26-18-10-11-19-28(26)42(38,39)29(30(31)25-16-8-3-9-17-25)22-41-33(37)34-27(20-23-12-4-1-5-13-23)32(36)40-21-24-14-6-2-7-15-24/h1-19,27H,20-22H2,(H,34,37)/t27-/m0/s1
InChIKeyPWGJFTQLOGSWAD-MHZLTWQESA-N
XLogP5.15
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate?
The IUPAC name of benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate (CID 58130377) is benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate.
What is the SMILES notation for benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate?
The canonical SMILES for benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate is O=C(N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1)OCC1=C(c2ccccc2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate?
The InChIKey is PWGJFTQLOGSWAD-MHZLTWQESA-N. The full InChI is InChI=1S/C33H27NO7S/c35-31-26-18-10-11-19-28(26)42(38,39)29(30(31)25-16-8-3-9-17-25)22-41-33(37)34-27(20-23-12-4-1-5-13-23)32(36)40-21-24-14-6-2-7-15-24/h1-19,27H,20-22H2,(H,34,37)/t27-/m0/s1.
What are the key properties of benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate?
benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate has a molecular weight of 581.65 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-phenyl-2-[(1,1,4-trioxo-3-phenylthiochromen-2-yl)methoxycarbonylamino]propanoate is sourced from PubChem (CID 58130377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).