(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid

C28H43F2NO6Si — CID 67316692

IUPAC(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H43F2NO6Si/c1-10-11-35-21-16-23(31(17-21)26(34)36-27(2,3)4)24(37-38(8,9)28(5,6)7)22(25(32)33)14-18-12-19(29)15-20(30)13-18/h10,12-13,15,21-24H,1,11,14,16-17H2,2-9H3,(H,32,33)/t21-,22+,23-,24+/m1/s1
InChIKeyIZFZNMWOYIAYSM-QPXUXIHVSA-N
MW555.74 g/mol
LogP6.18
Rot. Bonds10

About (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid

(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid (PubChem CID 67316692) has the molecular formula C28H43F2NO6Si and a molecular weight of 555.74 g/mol. Its IUPAC name is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid
PubChem CID67316692
Molecular FormulaC28H43F2NO6Si
Molecular Weight555.74 g/mol
Exact Mass555.28
IUPAC Name(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid
SMILESC=CCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H43F2NO6Si/c1-10-11-35-21-16-23(31(17-21)26(34)36-27(2,3)4)24(37-38(8,9)28(5,6)7)22(25(32)33)14-18-12-19(29)15-20(30)13-18/h10,12-13,15,21-24H,1,11,14,16-17H2,2-9H3,(H,32,33)/t21-,22+,23-,24+/m1/s1
InChIKeyIZFZNMWOYIAYSM-QPXUXIHVSA-N
XLogP6.18
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
The IUPAC name of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid (CID 67316692) is (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
The canonical SMILES for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid is C=CCO[C@@H]1C[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc2cc(F)cc(F)c2)C(=O)O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
The InChIKey is IZFZNMWOYIAYSM-QPXUXIHVSA-N. The full InChI is InChI=1S/C28H43F2NO6Si/c1-10-11-35-21-16-23(31(17-21)26(34)36-27(2,3)4)24(37-38(8,9)28(5,6)7)22(25(32)33)14-18-12-19(29)15-20(30)13-18/h10,12-13,15,21-24H,1,11,14,16-17H2,2-9H3,(H,32,33)/t21-,22+,23-,24+/m1/s1.
What are the key properties of (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid?
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid has a molecular weight of 555.74 g/mol, XLogP of 6.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3,5-difluorophenyl)methyl]-3-[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 67316692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).