(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid

C26H33NO6 — CID 57486688

IUPAC(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)CC1[C@@H](O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO6/c1-26(2,3)33-25(31)27-16-20(32-17-19-12-8-5-9-13-19)15-22(27)23(28)21(24(29)30)14-18-10-6-4-7-11-18/h4-13,20-23,28H,14-17H2,1-3H3,(H,29,30)/t20-,21+,22?,23+/m1/s1
InChIKeyLUUHVAWWSVCYGZ-DBSNRUDNSA-N
MW455.55 g/mol
LogP3.89
Rot. Bonds8

About (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid

(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid (PubChem CID 57486688) has the molecular formula C26H33NO6 and a molecular weight of 455.55 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
PubChem CID57486688
Molecular FormulaC26H33NO6
Molecular Weight455.55 g/mol
Exact Mass455.23
IUPAC Name(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)CC1[C@@H](O)[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H33NO6/c1-26(2,3)33-25(31)27-16-20(32-17-19-12-8-5-9-13-19)15-22(27)23(28)21(24(29)30)14-18-10-6-4-7-11-18/h4-13,20-23,28H,14-17H2,1-3H3,(H,29,30)/t20-,21+,22?,23+/m1/s1
InChIKeyLUUHVAWWSVCYGZ-DBSNRUDNSA-N
XLogP3.89
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid?
The IUPAC name of (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid (CID 57486688) is (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid?
The canonical SMILES for (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid is CC(C)(C)OC(=O)N1C[C@H](OCc2ccccc2)CC1[C@@H](O)[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid?
The InChIKey is LUUHVAWWSVCYGZ-DBSNRUDNSA-N. The full InChI is InChI=1S/C26H33NO6/c1-26(2,3)33-25(31)27-16-20(32-17-19-12-8-5-9-13-19)15-22(27)23(28)21(24(29)30)14-18-10-6-4-7-11-18/h4-13,20-23,28H,14-17H2,1-3H3,(H,29,30)/t20-,21+,22?,23+/m1/s1.
What are the key properties of (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid?
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid has a molecular weight of 455.55 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 57486688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).