(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid

C24H41NO6Si — CID 141260079

IUPAC(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H41NO6Si/c1-23(2,3)30-22(28)25-20(21(26)27)15-14-19(31-32(7,8)24(4,5)6)17-29-16-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3,(H,25,28)(H,26,27)/t19-,20-/m0/s1
InChIKeyVDWASQVXFMTKKZ-PMACEKPBSA-N
MW467.68 g/mol
LogP5.35
Rot. Bonds11

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

(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid (PubChem CID 141260079) has the molecular formula C24H41NO6Si and a molecular weight of 467.68 g/mol. Its IUPAC name is (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid.

Molecular Properties

Compound Name(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid
PubChem CID141260079
Molecular FormulaC24H41NO6Si
Molecular Weight467.68 g/mol
Exact Mass467.27
IUPAC Name(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CC[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C24H41NO6Si/c1-23(2,3)30-22(28)25-20(21(26)27)15-14-19(31-32(7,8)24(4,5)6)17-29-16-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3,(H,25,28)(H,26,27)/t19-,20-/m0/s1
InChIKeyVDWASQVXFMTKKZ-PMACEKPBSA-N
XLogP5.35
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
benzyl (2R,3S,4S)-2-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypentanoate
CID 59653341
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-phenylmethoxypentan-2-one
CID 85424805
tert-butyl-[(2S)-1-fluoro-3-phenylmethoxypropan-2-yl]oxy-dimethylsilane
CID 140735332
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2R)-1-phenylmethoxyhexan-2-yl]carbamate
CID 130835886
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
(2S)-3-[(4-chlorophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7018794
tert-butyl (2S)-3-[[(2R)-2,3-bis(phenylmethoxy)propoxy]-hydroxyphosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 98046171

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid?
The IUPAC name of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid (CID 141260079) is (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid.
What is the SMILES notation for (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid?
The canonical SMILES for (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid is CC(C)(C)OC(=O)N[C@@H](CC[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid?
The InChIKey is VDWASQVXFMTKKZ-PMACEKPBSA-N. The full InChI is InChI=1S/C24H41NO6Si/c1-23(2,3)30-22(28)25-20(21(26)27)15-14-19(31-32(7,8)24(4,5)6)17-29-16-18-12-10-9-11-13-18/h9-13,19-20H,14-17H2,1-8H3,(H,25,28)(H,26,27)/t19-,20-/m0/s1.
What are the key properties of (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid?
(2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid has a molecular weight of 467.68 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexanoic acid is sourced from PubChem (CID 141260079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).