tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

C29H39N3O8S — CID 91145669

IUPACtert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1S(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H39N3O8S/c1-28(2,3)39-26(35)30-23(25(34)31-14-16-32(17-15-31)27(36)40-29(4,5)6)18-20-12-13-21(33)19-24(20)41(37,38)22-10-8-7-9-11-22/h7-13,19,23,33H,14-18H2,1-6H3,(H,30,35)/t23-/m0/s1
InChIKeyCFHCEMXBYQHXCF-QHCPKHFHSA-N
MW589.71 g/mol
LogP3.74
Rot. Bonds6

About tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 91145669) has the molecular formula C29H39N3O8S and a molecular weight of 589.71 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID91145669
Molecular FormulaC29H39N3O8S
Molecular Weight589.71 g/mol
Exact Mass589.25
IUPAC Nametert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1S(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H39N3O8S/c1-28(2,3)39-26(35)30-23(25(34)31-14-16-32(17-15-31)27(36)40-29(4,5)6)18-20-12-13-21(33)19-24(20)41(37,38)22-10-8-7-9-11-22/h7-13,19,23,33H,14-18H2,1-6H3,(H,30,35)/t23-/m0/s1
InChIKeyCFHCEMXBYQHXCF-QHCPKHFHSA-N
XLogP3.74
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.71
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (CID 91145669) is tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)cc1S(=O)(=O)c1ccccc1)C(=O)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is CFHCEMXBYQHXCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39N3O8S/c1-28(2,3)39-26(35)30-23(25(34)31-14-16-32(17-15-31)27(36)40-29(4,5)6)18-20-12-13-21(33)19-24(20)41(37,38)22-10-8-7-9-11-22/h7-13,19,23,33H,14-18H2,1-6H3,(H,30,35)/t23-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 589.71 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-3-[2-(benzenesulfonyl)-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 91145669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).