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

C26H43NO5Si — CID 54130199

IUPAC(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
SMILESC=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H43NO5Si/c1-10-14-20(23(28)29)18-22(32-33(8,9)26(5,6)7)21(17-19-15-12-11-13-16-19)27-24(30)31-25(2,3)4/h10-13,15-16,20-22H,1,14,17-18H2,2-9H3,(H,27,30)(H,28,29)/t20-,21+,22+/m1/s1
InChIKeyNTUNZNABIZBSBN-FSSWDIPSSA-N
MW477.72 g/mol
LogP6.18
Rot. Bonds11

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

(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid (PubChem CID 54130199) has the molecular formula C26H43NO5Si and a molecular weight of 477.72 g/mol. Its IUPAC name is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
PubChem CID54130199
Molecular FormulaC26H43NO5Si
Molecular Weight477.72 g/mol
Exact Mass477.29
IUPAC Name(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid
SMILESC=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H43NO5Si/c1-10-14-20(23(28)29)18-22(32-33(8,9)26(5,6)7)21(17-19-15-12-11-13-16-19)27-24(30)31-25(2,3)4/h10-13,15-16,20-22H,1,14,17-18H2,2-9H3,(H,27,30)(H,28,29)/t20-,21+,22+/m1/s1
InChIKeyNTUNZNABIZBSBN-FSSWDIPSSA-N
XLogP6.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.72
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 19037435
2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-phenylmethoxyphenyl)hexanoic acid
CID 19037389
(2S)-2-[[2-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoyl]amino]-3-methylbutanoic acid
CID 70077778
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2,4-difluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 22874309
(2R,4S,5S)-6-(4-bromophenyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(2-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 71038156
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[4-(2-methoxyethoxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22876413
ethyl (3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 11419586
4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 21221157
tert-butyl N-[(2S,3S,5R)-5-(5-acetyl-1H-imidazol-2-yl)-3-[tert-butyl(dimethyl)silyl]oxy-1,6-diphenylhexan-2-yl]carbamate
CID 11758159
(2R,4S,5S)-2-benzyl-4-(2,3-dimethylbutan-2-ylsilyloxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 173250910
(2S,4S,5S)-2-benzyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoic acid
CID 10070341
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid?
The IUPAC name of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid (CID 54130199) is (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid.
What is the SMILES notation for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid?
The canonical SMILES for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid is C=CC[C@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid?
The InChIKey is NTUNZNABIZBSBN-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H43NO5Si/c1-10-14-20(23(28)29)18-22(32-33(8,9)26(5,6)7)21(17-19-15-12-11-13-16-19)27-24(30)31-25(2,3)4/h10-13,15-16,20-22H,1,14,17-18H2,2-9H3,(H,27,30)(H,28,29)/t20-,21+,22+/m1/s1.
What are the key properties of (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid?
(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid has a molecular weight of 477.72 g/mol, XLogP of 6.18, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-prop-2-enylhexanoic acid is sourced from PubChem (CID 54130199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).