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

C31H45NO8S — CID 15858706

IUPACtert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate
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/C31H45NO8S/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/h10-18,24-25,27,34H,19-20H2,1-9H3,(H,32,35)/t24-,25?,27?/m0/s1
InChIKeySIXAXPFDPFPMIE-STNDURKZSA-N
MW591.77 g/mol
LogP5.23
Rot. Bonds10

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

tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate (PubChem CID 15858706) has the molecular formula C31H45NO8S and a molecular weight of 591.77 g/mol. Its IUPAC name is tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate
PubChem CID15858706
Molecular FormulaC31H45NO8S
Molecular Weight591.77 g/mol
Exact Mass591.29
IUPAC Nametert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate
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/C31H45NO8S/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/h10-18,24-25,27,34H,19-20H2,1-9H3,(H,32,35)/t24-,25?,27?/m0/s1
InChIKeySIXAXPFDPFPMIE-STNDURKZSA-N
XLogP5.23
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate?
The IUPAC name of tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate (CID 15858706) is tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate.
What is the SMILES notation for tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate?
The canonical SMILES for tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate 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)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate?
The InChIKey is SIXAXPFDPFPMIE-STNDURKZSA-N. The full InChI is InChI=1S/C31H45NO8S/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/h10-18,24-25,27,34H,19-20H2,1-9H3,(H,32,35)/t24-,25?,27?/m0/s1.
What are the key properties of tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate?
tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate has a molecular weight of 591.77 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-3-(benzenesulfonyl)-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hexanoate is sourced from PubChem (CID 15858706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).