(2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

C36H49NO7SSi — CID 67875163

IUPAC(2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H49NO7SSi/c1-35(2,3)43-34(40)37-31(24-26-15-11-9-12-16-26)32(44-46(7,8)36(4,5)6)25-28(33(38)39)23-27-19-21-30(22-20-27)45(41,42)29-17-13-10-14-18-29/h9-22,28,31-32H,23-25H2,1-8H3,(H,37,40)(H,38,39)/t28-,31-,32+/m0/s1
InChIKeyBWPPGCJHLYKRJU-JWBZKWLISA-N
MW667.94 g/mol
LogP7.68
Rot. Bonds13

About (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid

(2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 67875163) has the molecular formula C36H49NO7SSi and a molecular weight of 667.94 g/mol. Its IUPAC name is (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID67875163
Molecular FormulaC36H49NO7SSi
Molecular Weight667.94 g/mol
Exact Mass667.30
IUPAC Name(2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H49NO7SSi/c1-35(2,3)43-34(40)37-31(24-26-15-11-9-12-16-26)32(44-46(7,8)36(4,5)6)25-28(33(38)39)23-27-19-21-30(22-20-27)45(41,42)29-17-13-10-14-18-29/h9-22,28,31-32H,23-25H2,1-8H3,(H,37,40)(H,38,39)/t28-,31-,32+/m0/s1
InChIKeyBWPPGCJHLYKRJU-JWBZKWLISA-N
XLogP7.68
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.94
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 67875163) is (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C[C@H](Cc1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is BWPPGCJHLYKRJU-JWBZKWLISA-N. The full InChI is InChI=1S/C36H49NO7SSi/c1-35(2,3)43-34(40)37-31(24-26-15-11-9-12-16-26)32(44-46(7,8)36(4,5)6)25-28(33(38)39)23-27-19-21-30(22-20-27)45(41,42)29-17-13-10-14-18-29/h9-22,28,31-32H,23-25H2,1-8H3,(H,37,40)(H,38,39)/t28-,31-,32+/m0/s1.
What are the key properties of (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
(2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 667.94 g/mol, XLogP of 7.68, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[[4-(benzenesulfonyl)phenyl]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 67875163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).