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

C30H45NO5Si — CID 11341509

IUPAC(2R,4R,5S)-2-benzyl-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](Cc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-29(2,3)35-28(34)31-25(20-23-17-13-10-14-18-23)26(36-37(7,8)30(4,5)6)21-24(27(32)33)19-22-15-11-9-12-16-22/h9-18,24-26H,19-21H2,1-8H3,(H,31,34)(H,32,33)/t24-,25+,26-/m1/s1
InChIKeyUEVGWVOLUCPPDE-UODIDJSMSA-N
MW527.78 g/mol
LogP6.85
Rot. Bonds11

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

(2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (PubChem CID 11341509) has the molecular formula C30H45NO5Si and a molecular weight of 527.78 g/mol. Its IUPAC name is (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.

Molecular Properties

Compound Name(2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
PubChem CID11341509
Molecular FormulaC30H45NO5Si
Molecular Weight527.78 g/mol
Exact Mass527.31
IUPAC Name(2R,4R,5S)-2-benzyl-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](Cc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-29(2,3)35-28(34)31-25(20-23-17-13-10-14-18-23)26(36-37(7,8)30(4,5)6)21-24(27(32)33)19-22-15-11-9-12-16-22/h9-18,24-26H,19-21H2,1-8H3,(H,31,34)(H,32,33)/t24-,25+,26-/m1/s1
InChIKeyUEVGWVOLUCPPDE-UODIDJSMSA-N
XLogP6.85
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.78
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The IUPAC name of (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid (CID 11341509) is (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid.
What is the SMILES notation for (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The canonical SMILES for (2R,4R,5S)-2-benzyl-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](Cc1ccccc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
The InChIKey is UEVGWVOLUCPPDE-UODIDJSMSA-N. The full InChI is InChI=1S/C30H45NO5Si/c1-29(2,3)35-28(34)31-25(20-23-17-13-10-14-18-23)26(36-37(7,8)30(4,5)6)21-24(27(32)33)19-22-15-11-9-12-16-22/h9-18,24-26H,19-21H2,1-8H3,(H,31,34)(H,32,33)/t24-,25+,26-/m1/s1.
What are the key properties of (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid?
(2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid has a molecular weight of 527.78 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid is sourced from PubChem (CID 11341509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).