tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate

C31H43NO8S — CID 10897232

IUPACtert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H43NO8S/c1-29(2,3)38-22-17-15-21(16-18-22)19-24(32-28(35)40-31(7,8)9)27(34)25(20-26(33)39-30(4,5)6)41(36,37)23-13-11-10-12-14-23/h10-18,24-25H,19-20H2,1-9H3,(H,32,35)/t24-,25?/m0/s1
InChIKeyOVJBQQAXDIXIBU-SKCDSABHSA-N
MW589.75 g/mol
LogP5.44
Rot. Bonds10

About tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate

tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate (PubChem CID 10897232) has the molecular formula C31H43NO8S and a molecular weight of 589.75 g/mol. Its IUPAC name is tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate
PubChem CID10897232
Molecular FormulaC31H43NO8S
Molecular Weight589.75 g/mol
Exact Mass589.27
IUPAC Nametert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate
SMILESCC(C)(C)OC(=O)CC(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H43NO8S/c1-29(2,3)38-22-17-15-21(16-18-22)19-24(32-28(35)40-31(7,8)9)27(34)25(20-26(33)39-30(4,5)6)41(36,37)23-13-11-10-12-14-23/h10-18,24-25H,19-20H2,1-9H3,(H,32,35)/t24-,25?/m0/s1
InChIKeyOVJBQQAXDIXIBU-SKCDSABHSA-N
XLogP5.44
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.75
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate?
The IUPAC name of tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate (CID 10897232) is tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate is CC(C)(C)OC(=O)CC(C(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate?
The InChIKey is OVJBQQAXDIXIBU-SKCDSABHSA-N. The full InChI is InChI=1S/C31H43NO8S/c1-29(2,3)38-22-17-15-21(16-18-22)19-24(32-28(35)40-31(7,8)9)27(34)25(20-26(33)39-30(4,5)6)41(36,37)23-13-11-10-12-14-23/h10-18,24-25H,19-20H2,1-9H3,(H,32,35)/t24-,25?/m0/s1.
What are the key properties of tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate?
tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate has a molecular weight of 589.75 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxohexanoate is sourced from PubChem (CID 10897232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).